Vibrational Frequencies calculated at CCSD(T)/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 |
3167 |
3100 |
|
|
|
|
| 2 |
A1 |
1803 |
1765 |
|
|
|
|
| 3 |
A1 |
1381 |
1352 |
|
|
|
|
| 4 |
A1 |
837 |
819 |
|
|
|
|
| 5 |
B1 |
678 |
664 |
|
|
|
|
| 6 |
B1 |
391 |
383 |
|
|
|
|
| 7 |
B2 |
3270 |
3200 |
|
|
|
|
| 8 |
B2 |
938 |
918 |
|
|
|
|
| 9 |
B2 |
346 |
339 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6405.0 cm
-1
Scaled (by 0.9788) Zero Point Vibrational Energy (zpe) 6269.2 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.