Vibrational Frequencies calculated at QCISD(T)/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 |
2999 |
2816 |
|
|
|
|
| 2 |
A1 |
1770 |
1662 |
|
|
|
|
| 3 |
A1 |
1560 |
1465 |
|
|
|
|
| 4 |
B1 |
1188 |
1116 |
|
|
|
|
| 5 |
B2 |
3075 |
2888 |
|
|
|
|
| 6 |
B2 |
1276 |
1198 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5933.8 cm
-1
Scaled (by 0.939) Zero Point Vibrational Energy (zpe) 5571.8 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.