Vibrational Frequencies calculated at MP2=FULL/cc-pVTZ
| 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 |
2992 |
2840 |
63.51 |
170.87 |
0.13 |
0.23 |
| 2 |
A1 |
1783 |
1693 |
62.35 |
2.39 |
0.48 |
0.65 |
| 3 |
A1 |
1566 |
1486 |
8.67 |
13.10 |
0.47 |
0.64 |
| 4 |
B1 |
1223 |
1161 |
4.12 |
1.00 |
0.75 |
0.86 |
| 5 |
B2 |
3046 |
2892 |
112.11 |
85.94 |
0.75 |
0.86 |
| 6 |
B2 |
1291 |
1225 |
10.86 |
3.21 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5950.0 cm
-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 5648.9 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.