Vibrational Frequencies calculated at CCSD(T)=FULL/aug-cc-pVDZ
| 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' |
3232 |
3139 |
|
|
|
|
| 2 |
A' |
3132 |
3042 |
|
|
|
|
| 3 |
A' |
2358 |
2290 |
|
|
|
|
| 4 |
A' |
1445 |
1404 |
|
|
|
|
| 5 |
A' |
1027 |
998 |
|
|
|
|
| 6 |
A' |
960 |
932 |
|
|
|
|
| 7 |
A' |
744 |
723 |
|
|
|
|
| 8 |
A" |
890 |
864 |
|
|
|
|
| 9 |
A" |
826 |
803 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7307.2 cm
-1
Scaled (by 0.9712) Zero Point Vibrational Energy (zpe) 7096.7 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.