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' |
3113 |
2919 |
64.09 |
|
|
|
| 2 |
A' |
1856 |
1741 |
542.59 |
|
|
|
| 3 |
A' |
1408 |
1321 |
3.21 |
|
|
|
| 4 |
A' |
1015 |
952 |
101.48 |
|
|
|
| 5 |
A' |
552 |
517 |
47.95 |
|
|
|
| 6 |
A" |
1030 |
966 |
0.14 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4486.8 cm
-1
Scaled (by 0.9378) Zero Point Vibrational Energy (zpe) 4207.7 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.