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 |
A1 |
3293 |
3191 |
0.09 |
|
|
|
| 2 |
A1 |
1713 |
1660 |
30.51 |
|
|
|
| 3 |
A1 |
1338 |
1297 |
20.92 |
|
|
|
| 4 |
B1 |
869 |
842 |
265.33 |
|
|
|
| 5 |
B2 |
3350 |
3247 |
0.31 |
|
|
|
| 6 |
B2 |
1077 |
1044 |
0.37 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5819.7 cm
-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 5640.5 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.