Vibrational Frequencies calculated at QCISD/6-31G*
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' |
3601 |
3429 |
14.93 |
|
|
|
2 |
A' |
3451 |
3286 |
3.05 |
|
|
|
3 |
A' |
2910 |
2772 |
143.31 |
|
|
|
4 |
A' |
1743 |
1660 |
16.52 |
|
|
|
5 |
A' |
1445 |
1376 |
20.43 |
|
|
|
6 |
A' |
1430 |
1362 |
16.43 |
|
|
|
7 |
A' |
1085 |
1033 |
20.32 |
|
|
|
8 |
A" |
1161 |
1105 |
11.32 |
|
|
|
9 |
A" |
793 |
755 |
212.79 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8808.6 cm
-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 8388.4 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.