Vibrational Frequencies calculated at QCISD/6-31+G**
| 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 |
3367 |
3183 |
35.62 |
|
|
|
| 2 |
A1 |
1557 |
1472 |
2.61 |
|
|
|
| 3 |
A1 |
950 |
898 |
19.81 |
|
|
|
| 4 |
E |
3440 |
3252 |
2.80 |
|
|
|
| 4 |
E |
3440 |
3252 |
2.80 |
|
|
|
| 5 |
E |
1706 |
1613 |
14.42 |
|
|
|
| 5 |
E |
1706 |
1613 |
14.42 |
|
|
|
| 6 |
E |
1149 |
1086 |
27.55 |
|
|
|
| 6 |
E |
1149 |
1086 |
27.55 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9231.9 cm
-1
Scaled (by 0.9454) Zero Point Vibrational Energy (zpe) 8727.8 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.