Vibrational Frequencies calculated at MP2/cc-pVQZ
| 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 |
3133 |
2972 |
14.46 |
139.40 |
0.11 |
0.19 |
| 2 |
A1 |
1467 |
1391 |
1.79 |
7.50 |
0.66 |
0.79 |
| 3 |
A1 |
919 |
871 |
0.03 |
21.56 |
0.15 |
0.26 |
| 4 |
B1 |
966 |
917 |
52.77 |
0.01 |
0.75 |
0.86 |
| 5 |
B2 |
3241 |
3074 |
0.29 |
88.96 |
0.75 |
0.86 |
| 6 |
B2 |
948 |
899 |
4.32 |
0.62 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5336.9 cm
-1
Scaled (by 0.9484) Zero Point Vibrational Energy (zpe) 5061.5 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.