Vibrational Frequencies calculated at QCISD(T)/SDD
| 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 |
3097 |
2954 |
|
|
|
|
| 2 |
Ag |
1623 |
1548 |
|
|
|
|
| 3 |
Ag |
1347 |
1285 |
|
|
|
|
| 4 |
Au |
994 |
948 |
|
|
|
|
| 5 |
B1u |
3070 |
2927 |
|
|
|
|
| 6 |
B1u |
1486 |
1417 |
|
|
|
|
| 7 |
B2g |
781 |
744 |
|
|
|
|
| 8 |
B2u |
3199 |
3051 |
|
|
|
|
| 9 |
B2u |
810 |
773 |
|
|
|
|
| 10 |
B3g |
3165 |
3018 |
|
|
|
|
| 11 |
B3g |
1241 |
1184 |
|
|
|
|
| 12 |
B3u |
924 |
881 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10868.1 cm
-1
Scaled (by 0.9537) Zero Point Vibrational Energy (zpe) 10364.9 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.