Vibrational Frequencies calculated at CCSD/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' |
3632 |
3466 |
22.23 |
|
|
|
| 2 |
A' |
3487 |
3328 |
0.47 |
|
|
|
| 3 |
A' |
2960 |
2825 |
121.29 |
|
|
|
| 4 |
A' |
1729 |
1651 |
20.36 |
|
|
|
| 5 |
A' |
1449 |
1383 |
24.29 |
|
|
|
| 6 |
A' |
1438 |
1372 |
20.78 |
|
|
|
| 7 |
A' |
1092 |
1042 |
16.13 |
|
|
|
| 8 |
A" |
1170 |
1117 |
9.69 |
|
|
|
| 9 |
A" |
811 |
774 |
181.82 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8884.0 cm
-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 8478.9 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.