Vibrational Frequencies calculated at CCSD/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 |
A1 |
3686 |
3437 |
27.45 |
|
|
|
| 2 |
A1 |
2664 |
2484 |
94.51 |
|
|
|
| 3 |
A1 |
1701 |
1586 |
78.47 |
|
|
|
| 4 |
A1 |
1404 |
1309 |
59.92 |
|
|
|
| 5 |
A1 |
1194 |
1113 |
0.25 |
|
|
|
| 6 |
A2 |
879 |
820 |
0.00 |
|
|
|
| 7 |
B1 |
1042 |
972 |
42.44 |
|
|
|
| 8 |
B1 |
614 |
573 |
230.59 |
|
|
|
| 9 |
B2 |
3793 |
3538 |
21.55 |
|
|
|
| 10 |
B2 |
2745 |
2560 |
169.67 |
|
|
|
| 11 |
B2 |
1167 |
1088 |
41.68 |
|
|
|
| 12 |
B2 |
758 |
707 |
0.02 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10822.6 cm
-1
Scaled (by 0.9326) Zero Point Vibrational Energy (zpe) 10093.1 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.