Vibrational Frequencies calculated at CCSD/daug-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 |
A |
3855 |
3855 |
76.47 |
|
|
|
2 |
A |
2676 |
2676 |
10.24 |
|
|
|
3 |
A |
1223 |
1223 |
44.34 |
|
|
|
4 |
A |
1037 |
1037 |
2.68 |
|
|
|
5 |
A |
793 |
793 |
59.10 |
|
|
|
6 |
A |
475 |
475 |
75.88 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5029.2 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5029.2 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.