Vibrational Frequencies calculated at MP2/daug-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 |
3190 |
3190 |
0.00 |
224.11 |
0.09 |
0.16 |
| 2 |
Ag |
1667 |
1667 |
0.00 |
22.92 |
0.01 |
0.02 |
| 3 |
Ag |
1372 |
1372 |
0.00 |
34.70 |
0.19 |
0.32 |
| 4 |
Au |
1065 |
1065 |
0.00 |
0.00 |
0.00 |
0.00 |
| 5 |
B1u |
3174 |
3174 |
11.86 |
0.00 |
0.00 |
0.00 |
| 6 |
B1u |
1472 |
1472 |
7.52 |
0.00 |
0.00 |
0.00 |
| 7 |
B2g |
1005 |
1005 |
0.00 |
1.62 |
0.75 |
0.86 |
| 8 |
B2u |
3297 |
3297 |
17.23 |
0.00 |
0.42 |
0.59 |
| 9 |
B2u |
821 |
821 |
0.00 |
0.00 |
0.51 |
0.68 |
| 10 |
B3g |
3269 |
3269 |
0.00 |
107.01 |
0.75 |
0.86 |
| 11 |
B3g |
1227 |
1227 |
0.00 |
0.14 |
0.75 |
0.86 |
| 12 |
B3u |
987 |
987 |
93.16 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 11272.5 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11272.5 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.