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 |
3127 |
3000 |
17.99 |
|
|
|
| 2 |
A1 |
1470 |
1410 |
5.78 |
|
|
|
| 3 |
A1 |
882 |
846 |
3.15 |
|
|
|
| 4 |
B1 |
947 |
909 |
47.39 |
|
|
|
| 5 |
B2 |
3227 |
3096 |
3.93 |
|
|
|
| 6 |
B2 |
935 |
897 |
5.01 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5293.6 cm
-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 5078.7 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.