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 |
1971 |
1945 |
|
|
|
|
| 2 |
A1 |
979 |
967 |
|
|
|
|
| 3 |
A1 |
584 |
577 |
|
|
|
|
| 4 |
B1 |
784 |
774 |
|
|
|
|
| 5 |
B2 |
1271 |
1255 |
|
|
|
|
| 6 |
B2 |
622 |
614 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3106.0 cm
-1
Scaled (by 0.9869) Zero Point Vibrational Energy (zpe) 3065.3 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.