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 |
1400 |
1343 |
189.97 |
|
|
|
| 2 |
A1 |
868 |
833 |
209.74 |
|
|
|
| 3 |
A1 |
611 |
586 |
34.67 |
|
|
|
| 4 |
B1 |
775 |
744 |
17.96 |
|
|
|
| 5 |
B2 |
1874 |
1798 |
483.15 |
|
|
|
| 6 |
B2 |
585 |
561 |
3.20 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3056.2 cm
-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 2932.1 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.