Vibrational Frequencies calculated at MP2/TZVP
| 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 |
2836 |
61.69 |
176.23 |
0.15 |
0.27 |
| 2 |
A1 |
1768 |
1676 |
64.94 |
2.81 |
0.36 |
0.52 |
| 3 |
A1 |
1579 |
1497 |
8.49 |
15.35 |
0.52 |
0.68 |
| 4 |
B1 |
1221 |
1157 |
3.12 |
2.23 |
0.75 |
0.86 |
| 5 |
B2 |
3066 |
2907 |
123.56 |
90.95 |
0.75 |
0.86 |
| 6 |
B2 |
1297 |
1230 |
9.54 |
4.99 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5961.4 cm
-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 5650.8 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.