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' |
3860 |
3657 |
149.03 |
|
|
|
2 |
A' |
2394 |
2268 |
88.31 |
|
|
|
3 |
A' |
1291 |
1223 |
101.59 |
|
|
|
4 |
A' |
1102 |
1044 |
56.52 |
|
|
|
5 |
A' |
461 |
436 |
14.79 |
|
|
|
6 |
A" |
521 |
494 |
6.90 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4814.0 cm
-1
Scaled (by 0.9474) Zero Point Vibrational Energy (zpe) 4560.8 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.