Vibrational Frequencies calculated at CCSD=FULL/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 |
3713 |
3713 |
42.12 |
|
|
|
2 |
A |
3515 |
3515 |
13.04 |
|
|
|
3 |
A |
1675 |
1675 |
106.31 |
|
|
|
4 |
A |
1602 |
1602 |
73.72 |
|
|
|
5 |
A |
1274 |
1274 |
78.69 |
|
|
|
6 |
A |
1100 |
1100 |
61.06 |
|
|
|
7 |
A |
688 |
688 |
20.33 |
|
|
|
8 |
A |
613 |
613 |
20.87 |
|
|
|
9 |
A |
465 |
465 |
295.05 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7321.8 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7321.8 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.