Vibrational Frequencies calculated at QCISD/6-31G(2df,p)
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' |
2737 |
2593 |
3.10 |
|
|
|
2 |
A' |
2297 |
2176 |
5.46 |
|
|
|
3 |
A' |
998 |
946 |
8.86 |
|
|
|
4 |
A' |
704 |
667 |
0.42 |
|
|
|
5 |
A' |
342 |
324 |
4.99 |
|
|
|
6 |
A" |
405 |
384 |
2.12 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3741.1 cm
-1
Scaled (by 0.9474) Zero Point Vibrational Energy (zpe) 3544.3 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.