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' |
3115 |
2983 |
30.84 |
|
|
|
2 |
A' |
1534 |
1469 |
0.25 |
|
|
|
3 |
A' |
1438 |
1377 |
56.42 |
|
|
|
4 |
A' |
1125 |
1077 |
169.07 |
|
|
|
5 |
A' |
785 |
751 |
88.31 |
|
|
|
6 |
A' |
396 |
379 |
1.66 |
|
|
|
7 |
A" |
3192 |
3056 |
17.09 |
|
|
|
8 |
A" |
1297 |
1242 |
4.51 |
|
|
|
9 |
A" |
1044 |
999 |
0.38 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6962.4 cm
-1
Scaled (by 0.9574) Zero Point Vibrational Energy (zpe) 6665.8 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.