Vibrational Frequencies calculated at CCD/6-31G
| 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' |
3625 |
3478 |
15.81 |
|
|
|
| 2 |
A' |
3468 |
3327 |
0.88 |
|
|
|
| 3 |
A' |
2804 |
2690 |
168.79 |
|
|
|
| 4 |
A' |
1798 |
1726 |
22.28 |
|
|
|
| 5 |
A' |
1448 |
1390 |
37.58 |
|
|
|
| 6 |
A' |
1402 |
1345 |
28.53 |
|
|
|
| 7 |
A' |
1102 |
1058 |
19.94 |
|
|
|
| 8 |
A" |
1156 |
1109 |
13.57 |
|
|
|
| 9 |
A" |
940 |
902 |
304.57 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8871.8 cm
-1
Scaled (by 0.9595) Zero Point Vibrational Energy (zpe) 8512.5 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.