Vibrational Frequencies calculated at CCSD(T)=FULL/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 |
A1 |
3141 |
3013 |
|
|
|
|
| 2 |
A1 |
1478 |
1417 |
|
|
|
|
| 3 |
A1 |
883 |
847 |
|
|
|
|
| 4 |
B1 |
965 |
925 |
|
|
|
|
| 5 |
B2 |
3218 |
3086 |
|
|
|
|
| 6 |
B2 |
934 |
896 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5309.0 cm
-1
Scaled (by 0.9591) Zero Point Vibrational Energy (zpe) 5091.9 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.