Vibrational Frequencies calculated at CCSD(T)/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 |
3192 |
3150 |
|
|
|
|
| 2 |
A1 |
2194 |
2166 |
|
|
|
|
| 3 |
A1 |
1411 |
1393 |
|
|
|
|
| 4 |
A1 |
1150 |
1135 |
|
|
|
|
| 5 |
B1 |
585 |
577 |
|
|
|
|
| 6 |
B1 |
508 |
501 |
|
|
|
|
| 7 |
B2 |
3300 |
3257 |
|
|
|
|
| 8 |
B2 |
988 |
975 |
|
|
|
|
| 9 |
B2 |
435 |
429 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6881.8 cm
-1
Scaled (by 0.9869) Zero Point Vibrational Energy (zpe) 6791.7 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.