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' |
3275 |
3135 |
6.87 |
|
|
|
| 2 |
A' |
1868 |
1788 |
67.46 |
|
|
|
| 3 |
A' |
1408 |
1348 |
135.82 |
|
|
|
| 4 |
A' |
1307 |
1251 |
182.19 |
|
|
|
| 5 |
A' |
1196 |
1145 |
140.70 |
|
|
|
| 6 |
A' |
950 |
909 |
63.07 |
|
|
|
| 7 |
A' |
632 |
605 |
3.53 |
|
|
|
| 8 |
A' |
491 |
470 |
2.60 |
|
|
|
| 9 |
A' |
234 |
224 |
5.18 |
|
|
|
| 10 |
A" |
790 |
756 |
33.22 |
|
|
|
| 11 |
A" |
579 |
554 |
0.98 |
|
|
|
| 12 |
A" |
315 |
301 |
5.80 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6521.8 cm
-1
Scaled (by 0.9574) Zero Point Vibrational Energy (zpe) 6243.9 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.