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' |
3455 |
3308 |
5.84 |
|
|
|
| 2 |
A' |
3158 |
3023 |
36.40 |
|
|
|
| 3 |
A' |
3051 |
2921 |
42.76 |
|
|
|
| 4 |
A' |
1709 |
1636 |
14.16 |
|
|
|
| 5 |
A' |
1506 |
1442 |
6.26 |
|
|
|
| 6 |
A' |
1423 |
1363 |
41.72 |
|
|
|
| 7 |
A' |
1101 |
1055 |
33.60 |
|
|
|
| 8 |
A" |
1184 |
1133 |
53.29 |
|
|
|
| 9 |
A" |
1086 |
1040 |
15.31 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8836.7 cm
-1
Scaled (by 0.9574) Zero Point Vibrational Energy (zpe) 8460.2 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.