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 |
3903 |
3677 |
13.21 |
|
|
|
| 2 |
A1 |
1891 |
1782 |
616.24 |
|
|
|
| 3 |
A1 |
1329 |
1252 |
31.45 |
|
|
|
| 4 |
A1 |
1009 |
951 |
20.78 |
|
|
|
| 5 |
A1 |
555 |
523 |
5.93 |
|
|
|
| 6 |
A2 |
527 |
497 |
0.00 |
|
|
|
| 7 |
B1 |
805 |
758 |
67.78 |
|
|
|
| 8 |
B1 |
607 |
572 |
248.26 |
|
|
|
| 9 |
B2 |
3901 |
3676 |
193.40 |
|
|
|
| 10 |
B2 |
1512 |
1425 |
178.80 |
|
|
|
| 11 |
B2 |
1209 |
1139 |
432.41 |
|
|
|
| 12 |
B2 |
611 |
576 |
55.19 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8928.3 cm
-1
Scaled (by 0.9423) Zero Point Vibrational Energy (zpe) 8413.1 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.