Vibrational Frequencies calculated at QCISD/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 |
A1 |
3281 |
3147 |
9.70 |
|
|
|
| 2 |
A1 |
1807 |
1733 |
44.55 |
|
|
|
| 3 |
A1 |
1292 |
1240 |
30.00 |
|
|
|
| 4 |
A1 |
1028 |
986 |
65.80 |
|
|
|
| 5 |
A1 |
230 |
221 |
2.69 |
|
|
|
| 6 |
A2 |
862 |
827 |
0.00 |
|
|
|
| 7 |
A2 |
509 |
488 |
0.00 |
|
|
|
| 8 |
B1 |
797 |
765 |
28.53 |
|
|
|
| 9 |
B2 |
3257 |
3124 |
0.84 |
|
|
|
| 10 |
B2 |
1416 |
1359 |
41.55 |
|
|
|
| 11 |
B2 |
1162 |
1115 |
102.44 |
|
|
|
| 12 |
B2 |
774 |
742 |
30.07 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8207.0 cm
-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 7873.8 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.