Vibrational Frequencies calculated at CCSD(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 |
3143 |
3016 |
|
|
|
|
2 |
A1 |
1552 |
1489 |
|
|
|
|
3 |
A1 |
1065 |
1022 |
|
|
|
|
4 |
B1 |
1018 |
977 |
|
|
|
|
5 |
B2 |
3236 |
3105 |
|
|
|
|
6 |
B2 |
1040 |
998 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5527.5 cm
-1
Scaled (by 0.9596) Zero Point Vibrational Energy (zpe) 5304.2 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.