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 |
3139 |
2975 |
44.67 |
104.90 |
0.10 |
0.18 |
| 2 |
A1 |
1580 |
1497 |
2.53 |
5.32 |
0.75 |
0.86 |
| 3 |
A1 |
1135 |
1076 |
110.54 |
4.62 |
0.21 |
0.34 |
| 4 |
A1 |
538 |
510 |
5.66 |
1.97 |
0.67 |
0.80 |
| 5 |
A2 |
1311 |
1243 |
0.00 |
10.37 |
0.75 |
0.86 |
| 6 |
B1 |
3225 |
3057 |
37.05 |
39.88 |
0.75 |
0.86 |
| 7 |
B1 |
1222 |
1158 |
22.55 |
1.92 |
0.75 |
0.86 |
| 8 |
B2 |
1520 |
1441 |
34.36 |
5.04 |
0.75 |
0.86 |
| 9 |
B2 |
1117 |
1059 |
257.52 |
3.02 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 7392.9 cm
-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 7007.7 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.