Vibrational Frequencies calculated at CISD/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' |
3699 |
3469 |
96.99 |
|
|
|
| 2 |
A' |
1708 |
1602 |
278.64 |
|
|
|
| 3 |
A' |
1354 |
1270 |
159.90 |
|
|
|
| 4 |
A' |
1300 |
1219 |
202.91 |
|
|
|
| 5 |
A' |
894 |
839 |
141.18 |
|
|
|
| 6 |
A' |
656 |
616 |
1.00 |
|
|
|
| 7 |
A' |
576 |
540 |
11.62 |
|
|
|
| 8 |
A" |
736 |
690 |
12.44 |
|
|
|
| 9 |
A" |
461 |
433 |
214.97 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5692.3 cm
-1
Scaled (by 0.9378) Zero Point Vibrational Energy (zpe) 5338.2 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.