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All results from a given calculation for C6H5 (phenyl)

using model chemistry: MP2/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2A1
Energy calculated at MP2/6-31G(2df,p)
 hartrees
Energy at 0K-230.911155
Energy at 298.15K-230.916339
Nuclear repulsion energy198.140573
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 MP2/6-31G(2df,p)
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A1 3274 3093 0.85      
2 A1 3269 3087 4.50      
3 A1 3236 3056 0.22      
4 A1 1833 1732 3.35      
5 A1 1569 1482 15.26      
6 A1 1232 1163 0.06      
7 A1 1129 1066 15.63      
8 A1 1094 1033 0.07      
9 A1 970 916 0.52      
10 A1 645 609 2.03      
11 A2 1164 1100 0.00      
12 A2 1008 952 0.00      
13 A2 480 453 0.00      
14 B1 1182 1117 0.55      
15 B1 1070 1011 0.67      
16 B1 848 801 55.52      
17 B1 812 767 23.47      
18 B1 506 478 5.51      
19 B2 3275 3093 2.37      
20 B2 3245 3065 6.79      
21 B2 1898 1792 9.57      
22 B2 1565 1478 9.77      
23 B2 1347 1272 0.31      
24 B2 1239 1170 0.05      
25 B2 1180 1115 3.93      
26 B2 1088 1028 5.13      
27 B2 620 586 0.75      

Unscaled Zero Point Vibrational Energy (zpe) 20388.2 cm-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 19256.7 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 MP2/6-31G(2df,p)
ABC
0.21882 0.19419 0.10288

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G(2df,p)

Point Group is C2v

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability