Vibrational Frequencies calculated at CCSD/daug-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 |
2959 |
2959 |
58.08 |
|
|
|
2 |
A1 |
1815 |
1815 |
85.70 |
|
|
|
3 |
A1 |
1547 |
1547 |
11.46 |
|
|
|
4 |
B1 |
1206 |
1206 |
6.41 |
|
|
|
5 |
B2 |
3031 |
3031 |
86.08 |
|
|
|
6 |
B2 |
1279 |
1279 |
12.20 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5918.6 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5918.6 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.