Vibrational Frequencies calculated at CCSD=FULL/aug-cc-pVTZ
| 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 |
3149 |
2995 |
22.80 |
|
|
|
| 2 |
A1 |
1522 |
1447 |
2.17 |
|
|
|
| 3 |
A1 |
1107 |
1053 |
8.61 |
|
|
|
| 4 |
B1 |
1044 |
993 |
41.33 |
|
|
|
| 5 |
B2 |
3190 |
3034 |
2.48 |
|
|
|
| 6 |
B2 |
1002 |
953 |
1.74 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5507.0 cm
-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 5237.1 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.