Vibrational Frequencies calculated at QCISD/3-21G*
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' |
3454 |
3320 |
2.60 |
|
|
|
2 |
A' |
3266 |
3139 |
4.04 |
|
|
|
3 |
A' |
1708 |
1641 |
16.34 |
|
|
|
4 |
A' |
1399 |
1344 |
16.75 |
|
|
|
5 |
A' |
1144 |
1100 |
141.77 |
|
|
|
6 |
A' |
888 |
854 |
5.84 |
|
|
|
7 |
A" |
3358 |
3228 |
12.06 |
|
|
|
8 |
A" |
1260 |
1211 |
0.01 |
|
|
|
9 |
A" |
385 |
370 |
226.94 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8431.3 cm
-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 8103.3 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.