Vibrational Frequencies calculated at QCISD/3-21G
| 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' |
3149 |
3052 |
35.25 |
|
|
|
| 2 |
A' |
1137 |
1102 |
64.32 |
|
|
|
| 3 |
A' |
1003 |
972 |
9.92 |
|
|
|
| 4 |
A' |
514 |
498 |
8.40 |
|
|
|
| 5 |
A" |
1418 |
1374 |
64.40 |
|
|
|
| 6 |
A" |
1230 |
1192 |
105.78 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4225.2 cm
-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 4095.0 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.