Vibrational Frequencies calculated at CCD/aug-cc-pV(T+d)Z
| 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 |
3112 |
3112 |
21.82 |
|
|
|
| 2 |
A1 |
1518 |
1518 |
1.53 |
|
|
|
| 3 |
A1 |
1125 |
1125 |
5.27 |
|
|
|
| 4 |
B1 |
1027 |
1027 |
43.55 |
|
|
|
| 5 |
B2 |
3199 |
3199 |
2.71 |
|
|
|
| 6 |
B2 |
1015 |
1015 |
1.60 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5497.6 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5497.6 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.