Vibrational Frequencies calculated at CCSD/6-311G*
| 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' |
3640 |
3471 |
17.03 |
|
|
|
| 2 |
A' |
3490 |
3328 |
2.19 |
|
|
|
| 3 |
A' |
2915 |
2780 |
130.42 |
|
|
|
| 4 |
A' |
1775 |
1692 |
20.70 |
|
|
|
| 5 |
A' |
1453 |
1385 |
21.41 |
|
|
|
| 6 |
A' |
1441 |
1374 |
16.23 |
|
|
|
| 7 |
A' |
1102 |
1051 |
20.19 |
|
|
|
| 8 |
A" |
1170 |
1115 |
14.53 |
|
|
|
| 9 |
A" |
811 |
773 |
199.85 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8898.3 cm
-1
Scaled (by 0.9535) Zero Point Vibrational Energy (zpe) 8484.6 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.