Vibrational Frequencies calculated at QCISD/6-311G*
| 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' |
3638 |
3483 |
16.80 |
|
|
|
| 2 |
A' |
3486 |
3337 |
2.77 |
|
|
|
| 3 |
A' |
2909 |
2785 |
132.33 |
|
|
|
| 4 |
A' |
1773 |
1697 |
19.15 |
|
|
|
| 5 |
A' |
1446 |
1384 |
26.26 |
|
|
|
| 6 |
A' |
1432 |
1371 |
10.11 |
|
|
|
| 7 |
A' |
1100 |
1053 |
20.39 |
|
|
|
| 8 |
A" |
1165 |
1116 |
14.66 |
|
|
|
| 9 |
A" |
807 |
773 |
198.97 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8877.8 cm
-1
Scaled (by 0.9574) Zero Point Vibrational Energy (zpe) 8499.6 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.