Vibrational Frequencies calculated at CCSD/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 |
3707 |
3512 |
41.18 |
|
|
|
2 |
A |
3510 |
3325 |
12.73 |
|
|
|
3 |
A |
1673 |
1585 |
105.89 |
|
|
|
4 |
A |
1600 |
1516 |
72.50 |
|
|
|
5 |
A |
1273 |
1206 |
77.87 |
|
|
|
6 |
A |
1098 |
1040 |
60.38 |
|
|
|
7 |
A |
687 |
650 |
21.21 |
|
|
|
8 |
A |
612 |
580 |
23.27 |
|
|
|
9 |
A |
469 |
445 |
293.53 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7314.2 cm
-1
Scaled (by 0.9473) Zero Point Vibrational Energy (zpe) 6928.8 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.