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' |
3279 |
3178 |
2.61 |
|
|
|
2 |
A' |
1914 |
1855 |
180.82 |
|
|
|
3 |
A' |
1280 |
1240 |
128.81 |
|
|
|
4 |
A' |
958 |
929 |
150.23 |
|
|
|
5 |
A' |
465 |
451 |
13.28 |
|
|
|
6 |
A" |
511 |
495 |
4.26 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4203.5 cm
-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 4074.0 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.