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' |
3527 |
3399 |
58.75 |
|
|
|
| 2 |
A' |
1569 |
1511 |
184.39 |
|
|
|
| 3 |
A' |
1263 |
1217 |
201.66 |
|
|
|
| 4 |
A' |
1181 |
1138 |
144.14 |
|
|
|
| 5 |
A' |
794 |
765 |
122.68 |
|
|
|
| 6 |
A' |
572 |
551 |
13.04 |
|
|
|
| 7 |
A' |
522 |
503 |
8.16 |
|
|
|
| 8 |
A" |
677 |
652 |
7.27 |
|
|
|
| 9 |
A" |
427 |
412 |
194.40 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5265.8 cm
-1
Scaled (by 0.9636) Zero Point Vibrational Energy (zpe) 5074.2 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.