Vibrational Frequencies calculated at QCISD(T)/3-21G*
| 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 |
3117 |
2972 |
|
|
|
|
| 2 |
Ag |
1664 |
1587 |
|
|
|
|
| 3 |
Ag |
1397 |
1332 |
|
|
|
|
| 4 |
Au |
1042 |
993 |
|
|
|
|
| 5 |
B1u |
3097 |
2954 |
|
|
|
|
| 6 |
B1u |
1542 |
1470 |
|
|
|
|
| 7 |
B2g |
942 |
898 |
|
|
|
|
| 8 |
B2u |
3195 |
3047 |
|
|
|
|
| 9 |
B2u |
876 |
835 |
|
|
|
|
| 10 |
B3g |
3166 |
3020 |
|
|
|
|
| 11 |
B3g |
1280 |
1220 |
|
|
|
|
| 12 |
B3u |
967 |
922 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 11141.7 cm
-1
Scaled (by 0.9537) Zero Point Vibrational Energy (zpe) 10625.8 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.