Vibrational Frequencies calculated at QCISD/aug-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 |
1959 |
1898 |
446.22 |
|
|
|
| 2 |
A1 |
948 |
918 |
60.53 |
|
|
|
| 3 |
A1 |
565 |
547 |
5.44 |
|
|
|
| 4 |
B1 |
774 |
750 |
36.99 |
|
|
|
| 5 |
B2 |
1238 |
1200 |
405.11 |
|
|
|
| 6 |
B2 |
608 |
589 |
7.54 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3046.0 cm
-1
Scaled (by 0.9687) Zero Point Vibrational Energy (zpe) 2950.6 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.