Vibrational Frequencies calculated at CCD/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 |
3240 |
3100 |
5.42 |
|
|
|
| 2 |
A1 |
1835 |
1756 |
252.62 |
|
|
|
| 3 |
A1 |
1420 |
1359 |
3.53 |
|
|
|
| 4 |
A1 |
953 |
912 |
79.05 |
|
|
|
| 5 |
A1 |
558 |
534 |
5.91 |
|
|
|
| 6 |
A2 |
733 |
701 |
0.00 |
|
|
|
| 7 |
B1 |
831 |
795 |
69.84 |
|
|
|
| 8 |
B1 |
646 |
618 |
2.64 |
|
|
|
| 9 |
B2 |
3354 |
3209 |
0.09 |
|
|
|
| 10 |
B2 |
1389 |
1329 |
228.44 |
|
|
|
| 11 |
B2 |
980 |
938 |
14.56 |
|
|
|
| 12 |
B2 |
436 |
417 |
1.48 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8188.3 cm
-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 7833.7 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.