Vibrational Frequencies calculated at CCSD/aug-cc-pV(T+d)Z
| 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' |
1378 |
1378 |
173.43 |
|
|
|
| 2 |
A' |
846 |
846 |
188.42 |
|
|
|
| 3 |
A' |
549 |
549 |
25.77 |
|
|
|
| 4 |
A' |
393 |
393 |
5.22 |
|
|
|
| 5 |
A" |
784 |
784 |
215.51 |
|
|
|
| 6 |
A" |
403 |
403 |
5.18 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2176.3 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2176.3 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.