Vibrational Frequencies calculated at CID/3-21G*
| 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' |
3583 |
3334 |
16.63 |
|
|
|
| 2 |
A' |
3441 |
3202 |
0.45 |
|
|
|
| 3 |
A' |
2826 |
2630 |
149.28 |
|
|
|
| 4 |
A' |
1810 |
1684 |
20.40 |
|
|
|
| 5 |
A' |
1468 |
1366 |
36.08 |
|
|
|
| 6 |
A' |
1397 |
1299 |
15.42 |
|
|
|
| 7 |
A' |
1116 |
1039 |
20.37 |
|
|
|
| 8 |
A" |
1186 |
1104 |
9.21 |
|
|
|
| 9 |
A" |
935 |
870 |
271.62 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8880.8 cm
-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 8263.6 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.