Vibrational Frequencies calculated at QCISD/cc-pVTZ
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 |
3170 |
3029 |
71.26 |
|
|
|
2 |
A1 |
1748 |
1671 |
0.07 |
|
|
|
3 |
A1 |
1604 |
1532 |
13.49 |
|
|
|
4 |
B1 |
1002 |
957 |
108.92 |
|
|
|
5 |
B2 |
3179 |
3038 |
64.37 |
|
|
|
6 |
B2 |
1340 |
1281 |
3.12 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6021.5 cm
-1
Scaled (by 0.9555) Zero Point Vibrational Energy (zpe) 5753.5 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.