Vibrational Frequencies calculated at QCISD/6-311+G(3df,2p)
| 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 |
2957 |
2820 |
62.44 |
|
|
|
| 2 |
A1 |
1815 |
1731 |
88.87 |
|
|
|
| 3 |
A1 |
1551 |
1479 |
11.95 |
|
|
|
| 4 |
B1 |
1205 |
1149 |
5.84 |
|
|
|
| 5 |
B2 |
3025 |
2885 |
93.08 |
|
|
|
| 6 |
B2 |
1282 |
1223 |
11.71 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5917.4 cm
-1
Scaled (by 0.9537) Zero Point Vibrational Energy (zpe) 5643.5 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.