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' |
3856 |
3692 |
19.19 |
|
|
|
| 2 |
A' |
3485 |
3337 |
2.91 |
|
|
|
| 3 |
A' |
1759 |
1684 |
27.50 |
|
|
|
| 4 |
A' |
1484 |
1421 |
28.74 |
|
|
|
| 5 |
A' |
1222 |
1170 |
147.73 |
|
|
|
| 6 |
A' |
988 |
946 |
10.26 |
|
|
|
| 7 |
A" |
3567 |
3415 |
0.62 |
|
|
|
| 8 |
A" |
1376 |
1317 |
0.01 |
|
|
|
| 9 |
A" |
437 |
418 |
221.05 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9087.0 cm
-1
Scaled (by 0.9574) Zero Point Vibrational Energy (zpe) 8699.9 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.