Vibrational Frequencies calculated at MP2=FULL/cc-pVTZ
| 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 |
3218 |
3055 |
0.00 |
202.06 |
0.12 |
0.21 |
| 2 |
Ag |
1695 |
1610 |
0.00 |
7.64 |
0.01 |
0.01 |
| 3 |
Ag |
1393 |
1323 |
0.00 |
25.96 |
0.35 |
0.51 |
| 4 |
Au |
1080 |
1025 |
0.00 |
0.00 |
0.00 |
0.00 |
| 5 |
B1u |
3196 |
3034 |
9.34 |
0.00 |
0.10 |
0.19 |
| 6 |
B1u |
1493 |
1417 |
9.37 |
0.00 |
0.00 |
0.00 |
| 7 |
B2g |
970 |
921 |
0.00 |
1.49 |
0.75 |
0.86 |
| 8 |
B2u |
3297 |
3130 |
13.50 |
0.00 |
0.63 |
0.78 |
| 9 |
B2u |
834 |
791 |
0.13 |
0.00 |
0.58 |
0.73 |
| 10 |
B3g |
3264 |
3099 |
0.00 |
104.59 |
0.75 |
0.86 |
| 11 |
B3g |
1249 |
1186 |
0.00 |
0.44 |
0.75 |
0.86 |
| 12 |
B3u |
994 |
944 |
92.69 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 11342.0 cm
-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 10768.1 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.