Vibrational Frequencies calculated at CCSD(T)/aug-cc-pVDZ
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A |
3817 |
3674 |
|
|
|
|
2 |
A |
3271 |
3149 |
|
|
|
|
3 |
A |
3126 |
3009 |
|
|
|
|
4 |
A |
1468 |
1413 |
|
|
|
|
5 |
A |
1363 |
1312 |
|
|
|
|
6 |
A |
1169 |
1125 |
|
|
|
|
7 |
A |
1048 |
1009 |
|
|
|
|
8 |
A |
636 |
612 |
|
|
|
|
9 |
A |
429 |
413 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8163.9 cm
-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 7857.7 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.