1,2,3,6,7,8-hexahydropyrene : C16H16 - Solid - Experimental


Species

Name 1,2,3,6,7,8-hexahydropyrene
Formula C16H16
Structure
Phase Solid
Conformer
1.0

Experiment

Category Experimental
Instruments ESPOIRS
Temperature range (K) 300-723
Spectral range (cm-1) 8000-760

Analysis

cosmicPAHmfit
2025-05-09
K. Demyk (karine.demyk@cnrs.fr)
IRAP, Toulouse, France
K. Demyk (IRAP)
Published: Anyone can see these data.

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523 K

Available bands for this dataset.
Click on a band number to get more details.

Band: 825

Band: 920

Band: 1130

Band: 1266

Band: 1600

Band: 3030

Position

Band range Lorentzian Intensity Selected Fit range Origin Anharmonicity factors
μm cm⁻¹ Gaussian At 523 K Components K Y(0) c1 c2 c3
ratio # νpeak 523 K (cm⁻¹) cm⁻¹ 10² cm⁻¹.T⁻¹ 10⁴ cm⁻¹.T⁻² 10⁶ cm⁻¹.T⁻³
0.95 5.95 1 825 300 ; 373 835.45 -1.67
0.95 5.95 1 825 423 ; 723 833.11 -1.42
0.65 0.66 1 916 423 ; 723 922.46 -1.06
0.7 0.74 1 1130 300 ; 373 1133.21 -0.52
0.7 0.74 1 1130 423 ; 723 1135.49 -0.94
0.7 1.06 1 1260 300 ; 373 1264.69 -0.61
0.7 1.06 1 1260 423 ; 723 1266.22 -1.06
0.3 1.23 1 1593 300 ; 373 1599.61 -1.44
0.3 1.23 1 1593 423 ; 723 1604.11 -2.13
0.85 0.42 1 3060 423 ; 723 3053.91 5.47 -0.79
0.85 0.42 1 3060 423 ; 723 3079.19 -3.63
0.85 3.92 2 3019 423 ; 723 3024.68 -1.06
0.6 20.28 3 2929 423 ; 723 2926.07 0.67
0.5 4.09 4 2865 423 ; 723 2865.51 -0.21
0.6 4.33 5 2832 423 ; 723 2826.52 1.2

FWHM

Band range Lorentzian Intensity Selected Fit range Origin Anharmonicity factors
μm cm⁻¹ Gaussian At 523 K Components K Y(0) c1 c2 c3
ratio # νpeak 523 K (cm⁻¹) cm⁻¹ 10² cm⁻¹.T⁻¹ 10⁴ cm⁻¹.T⁻² 10⁶ cm⁻¹.T⁻³
0.95 5.95 1 825 300 ; 373 -0.73 0.9
0.95 5.95 1 825 423 ; 723 2.84 0.97
0.65 0.66 1 916 423 ; 723 -1.74 1.48
0.7 0.74 1 1130 300 ; 373 0.96 0.55
0.7 0.74 1 1130 423 ; 723 -2.78 1.84
0.7 1.06 1 1260 300 ; 373 -1.83 1.2
0.7 1.06 1 1260 423 ; 723 -1.67 1.9
0.3 1.23 1 1593 300 ; 373 -2.98 1.79
0.3 1.23 1 1593 423 ; 723 -4.56 2.81
0.85 0.42 1 3060 423 ; 723 23.01 -8.92 1.3
0.85 0.42 1 3060 423 ; 723 -18.29 5.95
0.85 3.92 2 3019 423 ; 723 0.3 4.16
0.6 20.28 3 2929 423 ; 723 36.31 -0.74
0.5 4.09 4 2865 423 ; 723 32.06 -1.17
0.6 4.33 5 2832 423 ; 723 14.1 1.38

Intensity

Components Intensity (cm⁻¹)
νpeak 523 K (cm⁻¹) 300.0 K 323.0 K 373.0 K 423.0 K 473.0 K 523.0 K 573.0 K 623.0 K 673.0 K 723.0 K
825.6 3.33 3.49 3.76 5.71 5.88 5.95 6.05 6.17 6.31 6.24
917.0 0.66 0.65 0.66 0.68 0.69 0.68 0.5
926.8 0.06 0.03 0.02 0.01 0.01 0.01 0.01
933.0 0.02 0.02 0.03 0.03 0.03 0.02 0.0
905.2 0.22 0.19 0.18 0.15 0.14 0.11 0.08
1130.7 0.7 0.7 0.7 0.72 0.73 0.74 0.74 0.76 0.74 0.59
1260.7 1.51 1.54 1.56 1.1 1.05 1.06 1.08 1.09 1.07 0.9
1593.3 1.26 1.31 1.37 1.27 1.24 1.23 1.2 1.19 1.15 1.12
3060.6 0.28 0.34 0.42 0.52 0.64 0.82 1.37
3019.3 3.33 3.71 3.92 4.15 4.37 4.62 4.74
2929.6 20.67 20.27 20.28 20.07 19.64 19.05 18.31
2865.2 4.46 3.92 4.09 3.87 3.2 2.28 2.66
2832.7 4.29 4.47 4.33 4.16 4.02 3.77 3.34
2890.6 1.16 1.74 1.46 1.61 2.22 3.16 2.58
Total intensity 6.8 7.03 7.38 43.95 44.24 44.37 44.33 44.15 43.8 42.44

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Analysis

Anharmonicity Tables