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 |
3250 |
3119 |
|
|
|
|
2 |
A1 |
2180 |
2092 |
|
|
|
|
3 |
A1 |
1447 |
1389 |
|
|
|
|
4 |
A1 |
1156 |
1109 |
|
|
|
|
5 |
B1 |
573 |
550 |
|
|
|
|
6 |
B1 |
450 |
432 |
|
|
|
|
7 |
B2 |
3361 |
3225 |
|
|
|
|
8 |
B2 |
1011 |
971 |
|
|
|
|
9 |
B2 |
430 |
412 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6928.7 cm
-1
Scaled (by 0.9596) Zero Point Vibrational Energy (zpe) 6648.8 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.