Vibrational Frequencies calculated at CCSD(T)/aug-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 |
3133 |
3015 |
|
|
|
|
| 2 |
A1 |
2258 |
2173 |
|
|
|
|
| 3 |
A1 |
1395 |
1343 |
|
|
|
|
| 4 |
A1 |
950 |
914 |
|
|
|
|
| 5 |
A1 |
905 |
871 |
|
|
|
|
| 6 |
A2 |
712 |
685 |
|
|
|
|
| 7 |
B1 |
752 |
724 |
|
|
|
|
| 8 |
B1 |
402 |
387 |
|
|
|
|
| 9 |
B2 |
3233 |
3111 |
|
|
|
|
| 10 |
B2 |
2280 |
2194 |
|
|
|
|
| 11 |
B2 |
829 |
798 |
|
|
|
|
| 12 |
B2 |
468 |
451 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8657.4 cm
-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 8332.7 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.