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' |
3145 |
2961 |
44.29 |
|
|
|
| 2 |
A' |
1495 |
1407 |
62.14 |
|
|
|
| 3 |
A' |
1328 |
1250 |
83.08 |
|
|
|
| 4 |
A' |
1180 |
1111 |
55.47 |
|
|
|
| 5 |
A' |
598 |
563 |
31.77 |
|
|
|
| 6 |
A" |
1045 |
984 |
0.67 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4395.8 cm
-1
Scaled (by 0.9414) Zero Point Vibrational Energy (zpe) 4138.2 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.