Vibrational Frequencies calculated at QCISD/6-31G
| 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' |
3627 |
3495 |
34.25 |
|
|
|
| 2 |
A' |
3242 |
3124 |
6.23 |
|
|
|
| 3 |
A' |
3127 |
3013 |
1.98 |
|
|
|
| 4 |
A' |
1657 |
1597 |
1.42 |
|
|
|
| 5 |
A' |
1466 |
1413 |
8.69 |
|
|
|
| 6 |
A' |
1317 |
1269 |
75.92 |
|
|
|
| 7 |
A' |
1182 |
1139 |
6.60 |
|
|
|
| 8 |
A' |
754 |
727 |
62.04 |
|
|
|
| 9 |
A' |
497 |
479 |
9.26 |
|
|
|
| 10 |
A" |
992 |
956 |
43.62 |
|
|
|
| 11 |
A" |
767 |
739 |
1.47 |
|
|
|
| 12 |
A" |
386 |
372 |
201.07 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9507.6 cm
-1
Scaled (by 0.9636) Zero Point Vibrational Energy (zpe) 9161.5 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.