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 |
A' |
3705 |
3492 |
32.93 |
|
|
|
| 2 |
A' |
3562 |
3356 |
1.04 |
|
|
|
| 3 |
A' |
3007 |
2834 |
123.30 |
|
|
|
| 4 |
A' |
1761 |
1660 |
27.21 |
|
|
|
| 5 |
A' |
1465 |
1381 |
34.08 |
|
|
|
| 6 |
A' |
1443 |
1360 |
39.35 |
|
|
|
| 7 |
A' |
1104 |
1040 |
17.46 |
|
|
|
| 8 |
A" |
1176 |
1108 |
11.18 |
|
|
|
| 9 |
A" |
821 |
774 |
197.87 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9022.4 cm
-1
Scaled (by 0.9423) Zero Point Vibrational Energy (zpe) 8501.8 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.