Vibrational Frequencies calculated at MP2=FULL/6-31+G**
| 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 |
3250 |
3053 |
0.00 |
189.08 |
0.15 |
0.26 |
| 2 |
Ag |
1713 |
1609 |
0.00 |
18.07 |
0.04 |
0.08 |
| 3 |
Ag |
1406 |
1320 |
0.00 |
29.86 |
0.30 |
0.46 |
| 4 |
Au |
1074 |
1008 |
0.00 |
0.00 |
0.00 |
0.00 |
| 5 |
B1u |
3233 |
3036 |
12.46 |
0.00 |
0.15 |
0.25 |
| 6 |
B1u |
1517 |
1424 |
5.94 |
0.00 |
0.00 |
0.00 |
| 7 |
B2g |
918 |
862 |
0.00 |
1.99 |
0.75 |
0.86 |
| 8 |
B2u |
3352 |
3148 |
21.23 |
0.00 |
0.00 |
0.00 |
| 9 |
B2u |
848 |
796 |
0.64 |
0.00 |
0.00 |
0.00 |
| 10 |
B3g |
3327 |
3125 |
0.00 |
105.51 |
0.75 |
0.86 |
| 11 |
B3g |
1263 |
1187 |
0.00 |
1.39 |
0.75 |
0.86 |
| 12 |
B3u |
986 |
926 |
120.76 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 11442.5 cm
-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 10746.8 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.