Vibrational Frequencies calculated at CCSD/aug-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' |
2573 |
2460 |
0.00 |
|
|
|
| 2 |
A2" |
1163 |
1112 |
81.86 |
|
|
|
| 3 |
E' |
2703 |
2583 |
132.36 |
|
|
|
| 3 |
E' |
2703 |
2583 |
132.36 |
|
|
|
| 4 |
E' |
1224 |
1170 |
17.02 |
|
|
|
| 4 |
E' |
1224 |
1170 |
17.02 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5794.4 cm
-1
Scaled (by 0.9558) Zero Point Vibrational Energy (zpe) 5538.3 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.