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All results from a given calculation for C6H5OH (phenol)

using model chemistry: MP2/CEP-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2/CEP-31G
 hartrees
Energy at 0K-52.537295
Energy at 298.15K-52.543577
HF Energy-51.967108
Nuclear repulsion energy134.666055
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at MP2/CEP-31G
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A' 3680 3556 32.03      
2 A' 3207 3099 14.03      
3 A' 3193 3085 41.31      
4 A' 3172 3066 41.90      
5 A' 3154 3048 3.82      
6 A' 3139 3034 7.13      
7 A' 1624 1569 11.40      
8 A' 1603 1549 38.83      
9 A' 1497 1447 32.37      
10 A' 1467 1417 24.10      
11 A' 1397 1350 9.96      
12 A' 1357 1312 14.20      
13 A' 1237 1195 2.50      
14 A' 1195 1154 0.57      
15 A' 1184 1144 5.37      
16 A' 1159 1120 213.21      
17 A' 1076 1039 20.82      
18 A' 1021 987 9.84      
19 A' 991 958 3.47      
20 A' 781 755 30.16      
21 A' 611 591 0.39      
22 A' 509 492 2.33      
23 A' 376 364 13.78      
24 A" 881 851 0.00      
25 A" 865 836 0.40      
26 A" 835 807 1.26      
27 A" 810 783 0.15      
28 A" 738 713 144.22      
29 A" 566 547 3.70      
30 A" 479 463 32.13      
31 A" 404 391 2.32      
32 A" 242 234 143.80      
33 A" 221 213 9.55      

Unscaled Zero Point Vibrational Energy (zpe) 22335.7 cm-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 21583.0 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at MP2/CEP-31G
ABC
0.17663 0.08164 0.05583

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-31G An error occurred on the server when processing the URL. Please contact the system administrator.

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