Vibrational Frequencies calculated at CCSD(T)=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' |
3596 |
3438 |
|
|
|
|
| 2 |
A' |
3438 |
3287 |
|
|
|
|
| 3 |
A' |
2933 |
2804 |
|
|
|
|
| 4 |
A' |
1712 |
1637 |
|
|
|
|
| 5 |
A' |
1438 |
1375 |
|
|
|
|
| 6 |
A' |
1417 |
1355 |
|
|
|
|
| 7 |
A' |
1082 |
1034 |
|
|
|
|
| 8 |
A" |
1163 |
1111 |
|
|
|
|
| 9 |
A" |
809 |
773 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8793.8 cm
-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 8406.9 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.