Vibrational Frequencies calculated at CCSD=FULL/TZVP
| 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' |
3179 |
3012 |
13.22 |
|
|
|
| 2 |
A' |
1516 |
1436 |
8.93 |
|
|
|
| 3 |
A' |
1202 |
1139 |
122.81 |
|
|
|
| 4 |
A' |
688 |
652 |
33.52 |
|
|
|
| 5 |
A" |
3331 |
3156 |
11.90 |
|
|
|
| 6 |
A" |
1211 |
1148 |
9.23 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5563.3 cm
-1
Scaled (by 0.9475) Zero Point Vibrational Energy (zpe) 5271.2 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.