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 |
1049 |
994 |
2.30 |
|
|
|
| 2 |
A |
768 |
728 |
41.42 |
|
|
|
| 3 |
A |
504 |
477 |
1.84 |
|
|
|
| 4 |
A |
212 |
201 |
0.19 |
|
|
|
| 5 |
B |
838 |
794 |
69.85 |
|
|
|
| 6 |
B |
611 |
579 |
19.35 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1991.3 cm
-1
Scaled (by 0.9474) Zero Point Vibrational Energy (zpe) 1886.6 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.