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' |
3179 |
3063 |
20.82 |
|
|
|
| 2 |
A' |
1077 |
1037 |
79.07 |
|
|
|
| 3 |
A' |
991 |
955 |
5.25 |
|
|
|
| 4 |
A' |
485 |
468 |
9.87 |
|
|
|
| 5 |
A" |
1339 |
1291 |
50.77 |
|
|
|
| 6 |
A" |
1148 |
1107 |
153.80 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4109.6 cm
-1
Scaled (by 0.9636) Zero Point Vibrational Energy (zpe) 3960.0 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.