Vibrational Frequencies calculated at CCSD=FULL/aug-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 |
2710 |
2577 |
0.32 |
|
|
|
| 2 |
A |
920 |
875 |
0.40 |
|
|
|
| 3 |
A |
534 |
508 |
0.01 |
|
|
|
| 4 |
A |
441 |
420 |
12.54 |
|
|
|
| 5 |
B |
2710 |
2577 |
1.85 |
|
|
|
| 6 |
B |
916 |
871 |
5.96 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4115.4 cm
-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 3913.7 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.