Vibrational Frequencies calculated at MP2=FULL/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 |
3189 |
3038 |
2.78 |
92.71 |
0.08 |
0.14 |
| 2 |
A1 |
1463 |
1394 |
0.53 |
16.16 |
0.65 |
0.79 |
| 3 |
A1 |
599 |
571 |
4.27 |
11.32 |
0.12 |
0.21 |
| 4 |
A1 |
175 |
167 |
0.09 |
4.89 |
0.51 |
0.67 |
| 5 |
A2 |
1144 |
1090 |
0.00 |
5.65 |
0.75 |
0.86 |
| 6 |
B1 |
3284 |
3129 |
1.21 |
52.05 |
0.75 |
0.86 |
| 7 |
B1 |
832 |
793 |
4.46 |
2.55 |
0.75 |
0.86 |
| 8 |
B2 |
1269 |
1209 |
86.92 |
1.39 |
0.75 |
0.86 |
| 9 |
B2 |
685 |
653 |
77.88 |
8.31 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6319.8 cm
-1
Scaled (by 0.9527) Zero Point Vibrational Energy (zpe) 6020.9 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.