Vibrational Frequencies calculated at CCSD(T)/aug-cc-pVQZ
| 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 |
3159 |
3037 |
|
|
|
|
| 2 |
A1 |
1796 |
1726 |
|
|
|
|
| 3 |
A1 |
1386 |
1332 |
|
|
|
|
| 4 |
A1 |
845 |
812 |
|
|
|
|
| 5 |
B1 |
708 |
681 |
|
|
|
|
| 6 |
B1 |
406 |
390 |
|
|
|
|
| 7 |
B2 |
3254 |
3128 |
|
|
|
|
| 8 |
B2 |
938 |
901 |
|
|
|
|
| 9 |
B2 |
350 |
337 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6420.0 cm
-1
Scaled (by 0.9614) Zero Point Vibrational Energy (zpe) 6172.2 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.