Vibrational Frequencies calculated at CCSD/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 |
A' |
3190 |
3022 |
4.07 |
|
|
|
| 2 |
A' |
1339 |
1268 |
22.51 |
|
|
|
| 3 |
A' |
1138 |
1078 |
183.84 |
|
|
|
| 4 |
A' |
632 |
598 |
21.67 |
|
|
|
| 5 |
A' |
363 |
344 |
0.44 |
|
|
|
| 6 |
A' |
174 |
165 |
0.01 |
|
|
|
| 7 |
A" |
1212 |
1148 |
92.49 |
|
|
|
| 8 |
A" |
730 |
692 |
167.81 |
|
|
|
| 9 |
A" |
303 |
287 |
0.04 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4540.5 cm
-1
Scaled (by 0.9473) Zero Point Vibrational Energy (zpe) 4301.2 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.