Vibrational Frequencies calculated at CCSD/6-31+G**
| 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 |
3674 |
3431 |
26.62 |
|
|
|
| 2 |
A1 |
2656 |
2481 |
107.87 |
|
|
|
| 3 |
A1 |
1696 |
1584 |
86.10 |
|
|
|
| 4 |
A1 |
1386 |
1294 |
76.41 |
|
|
|
| 5 |
A1 |
1184 |
1106 |
1.61 |
|
|
|
| 6 |
A2 |
862 |
805 |
0.00 |
|
|
|
| 7 |
B1 |
1029 |
961 |
29.32 |
|
|
|
| 8 |
B1 |
601 |
561 |
244.62 |
|
|
|
| 9 |
B2 |
3782 |
3532 |
28.62 |
|
|
|
| 10 |
B2 |
2737 |
2556 |
189.32 |
|
|
|
| 11 |
B2 |
1164 |
1087 |
47.85 |
|
|
|
| 12 |
B2 |
759 |
709 |
0.02 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10765.2 cm
-1
Scaled (by 0.9338) Zero Point Vibrational Energy (zpe) 10052.5 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.