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 |
2963 |
2792 |
236.91 |
|
|
|
| 2 |
A1 |
1532 |
1443 |
51.86 |
|
|
|
| 3 |
A1 |
1217 |
1147 |
253.71 |
|
|
|
| 4 |
A1 |
459 |
433 |
44.26 |
|
|
|
| 5 |
E |
2996 |
2823 |
161.19 |
|
|
|
| 5 |
E |
2996 |
2823 |
161.19 |
|
|
|
| 6 |
E |
1550 |
1460 |
0.95 |
|
|
|
| 6 |
E |
1550 |
1460 |
0.95 |
|
|
|
| 7 |
E |
1213 |
1143 |
0.28 |
|
|
|
| 7 |
E |
1213 |
1143 |
0.28 |
|
|
|
| 8 |
E |
124 |
117 |
56.03 |
|
|
|
| 8 |
E |
124 |
117 |
56.03 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8967.9 cm
-1
Scaled (by 0.9423) Zero Point Vibrational Energy (zpe) 8450.4 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.