Vibrational Frequencies calculated at CCD/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 |
3220 |
3034 |
5.33 |
|
|
|
| 2 |
A1 |
2892 |
2725 |
22.92 |
|
|
|
| 3 |
A1 |
1534 |
1446 |
42.08 |
|
|
|
| 4 |
A1 |
1319 |
1243 |
1.38 |
|
|
|
| 5 |
B1 |
749 |
706 |
101.55 |
|
|
|
| 6 |
B1 |
555 |
523 |
0.01 |
|
|
|
| 7 |
B2 |
3301 |
3110 |
0.07 |
|
|
|
| 8 |
B2 |
931 |
877 |
52.15 |
|
|
|
| 9 |
B2 |
444 |
418 |
1.11 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7472.5 cm
-1
Scaled (by 0.9423) Zero Point Vibrational Energy (zpe) 7041.3 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.