Vibrational Frequencies calculated at CCSD=FULL/6-31G*
| 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' |
3687 |
3502 |
92.79 |
|
|
|
| 2 |
A' |
1830 |
1739 |
364.72 |
|
|
|
| 3 |
A' |
1416 |
1345 |
294.67 |
|
|
|
| 4 |
A' |
1387 |
1317 |
75.43 |
|
|
|
| 5 |
A' |
960 |
912 |
138.47 |
|
|
|
| 6 |
A' |
682 |
648 |
0.29 |
|
|
|
| 7 |
A' |
597 |
567 |
10.96 |
|
|
|
| 8 |
A" |
783 |
744 |
16.49 |
|
|
|
| 9 |
A" |
500 |
475 |
145.01 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5921.4 cm
-1
Scaled (by 0.9498) Zero Point Vibrational Energy (zpe) 5624.1 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.