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 |
3476 |
3276 |
2.79 |
|
|
|
2 |
A1 |
1831 |
1725 |
2.90 |
|
|
|
3 |
A1 |
1118 |
1053 |
14.23 |
|
|
|
4 |
A1 |
910 |
858 |
52.25 |
|
|
|
5 |
A2 |
545 |
514 |
0.00 |
|
|
|
6 |
B1 |
508 |
479 |
96.88 |
|
|
|
7 |
B2 |
3407 |
3210 |
41.35 |
|
|
|
8 |
B2 |
977 |
920 |
6.86 |
|
|
|
9 |
B2 |
362 |
341 |
0.07 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6566.8 cm
-1
Scaled (by 0.9423) Zero Point Vibrational Energy (zpe) 6187.9 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.