Vibrational Frequencies calculated at QCISD(TQ)/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 |
3120 |
3120 |
|
|
|
|
| 2 |
Ag |
1666 |
1666 |
|
|
|
|
| 3 |
Ag |
1399 |
1399 |
|
|
|
|
| 4 |
Au |
1041 |
1041 |
|
|
|
|
| 5 |
B1u |
3101 |
3101 |
|
|
|
|
| 6 |
B1u |
1543 |
1543 |
|
|
|
|
| 7 |
B2g |
940 |
940 |
|
|
|
|
| 8 |
B2u |
3199 |
3199 |
|
|
|
|
| 9 |
B2u |
876 |
876 |
|
|
|
|
| 10 |
B3g |
3170 |
3170 |
|
|
|
|
| 11 |
B3g |
1280 |
1280 |
|
|
|
|
| 12 |
B3u |
966 |
966 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 11150.4 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11150.4 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.