Vibrational Frequencies calculated at MP2=FULL/cc-pVDZ
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
Ag |
3212 |
3053 |
0.00 |
200.83 |
0.12 |
0.22 |
| 2 |
Ag |
1690 |
1606 |
0.00 |
5.26 |
0.11 |
0.20 |
| 3 |
Ag |
1378 |
1309 |
0.00 |
25.81 |
0.42 |
0.59 |
| 4 |
Au |
1067 |
1014 |
0.00 |
0.00 |
0.00 |
0.00 |
| 5 |
B1u |
3193 |
3035 |
9.70 |
0.00 |
0.00 |
0.00 |
| 6 |
B1u |
1469 |
1396 |
6.30 |
0.00 |
0.00 |
0.00 |
| 7 |
B2g |
938 |
892 |
0.00 |
0.64 |
0.75 |
0.86 |
| 8 |
B2u |
3317 |
3153 |
16.63 |
0.00 |
0.00 |
0.00 |
| 9 |
B2u |
826 |
785 |
0.46 |
0.00 |
0.00 |
0.00 |
| 10 |
B3g |
3291 |
3128 |
0.00 |
121.68 |
0.75 |
0.86 |
| 11 |
B3g |
1236 |
1175 |
0.00 |
1.13 |
0.75 |
0.86 |
| 12 |
B3u |
974 |
926 |
80.24 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 11296.0 cm
-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 10735.7 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.