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 |
A1 |
3057 |
2896 |
0.03 |
|
|
|
| 2 |
A1 |
1724 |
1634 |
0.68 |
|
|
|
| 3 |
A1 |
1407 |
1333 |
11.78 |
|
|
|
| 4 |
B1 |
1009 |
956 |
28.26 |
|
|
|
| 5 |
B2 |
3125 |
2961 |
8.50 |
|
|
|
| 6 |
B2 |
958 |
907 |
7.60 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5640.3 cm
-1
Scaled (by 0.9474) Zero Point Vibrational Energy (zpe) 5343.6 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.