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All results from a given calculation for C6H5OH (phenol)

using model chemistry: PBE1PBE/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at PBE1PBE/6-31G*
 hartrees
Energy at 0K-307.107837
Energy at 298.15K-307.114596
HF Energy-307.107837
Nuclear repulsion energy271.558468
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 PBE1PBE/6-31G*
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' 3818 3628 49.09      
2 A' 3245 3084 4.83      
3 A' 3238 3077 18.21      
4 A' 3223 3063 18.42      
5 A' 3215 3055 0.15      
6 A' 3192 3033 15.23      
7 A' 1698 1614 52.19      
8 A' 1684 1600 36.77      
9 A' 1564 1486 60.96      
10 A' 1530 1454 32.31      
11 A' 1406 1336 27.44      
12 A' 1377 1308 17.59      
13 A' 1332 1266 78.01      
14 A' 1221 1161 139.68      
15 A' 1205 1145 5.33      
16 A' 1189 1130 5.15      
17 A' 1112 1057 11.85      
18 A' 1064 1011 4.69      
19 A' 1019 968 0.61      
20 A' 843 801 16.76      
21 A' 631 600 0.37      
22 A' 536 510 0.95      
23 A' 408 388 10.63      
24 A" 988 939 0.19      
25 A" 961 913 0.10      
26 A" 891 846 7.27      
27 A" 828 787 0.01      
28 A" 767 729 64.14      
29 A" 704 669 15.09      
30 A" 520 494 8.00      
31 A" 422 401 0.19      
32 A" 370 351 126.35      
33 A" 234 223 0.86      

Unscaled Zero Point Vibrational Energy (zpe) 23215.7 cm-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 22061.9 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 PBE1PBE/6-31G* An error occurred on the server when processing the URL. Please contact the system administrator.

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