Vibrational Frequencies calculated at MP2/3-21G*
| 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' |
3284 |
3124 |
2.91 |
|
|
|
| 2 |
A' |
3251 |
3093 |
3.50 |
|
|
|
| 3 |
A' |
3188 |
3033 |
0.13 |
|
|
|
| 4 |
A' |
1650 |
1569 |
28.03 |
|
|
|
| 5 |
A' |
1482 |
1409 |
14.82 |
|
|
|
| 6 |
A' |
1346 |
1281 |
25.04 |
|
|
|
| 7 |
A' |
1085 |
1033 |
9.98 |
|
|
|
| 8 |
A' |
625 |
594 |
19.04 |
|
|
|
| 9 |
A' |
355 |
338 |
0.16 |
|
|
|
| 10 |
A" |
1002 |
953 |
50.30 |
|
|
|
| 11 |
A" |
952 |
905 |
29.57 |
|
|
|
| 12 |
A" |
610 |
581 |
12.71 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9415.0 cm
-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 8956.4 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.