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 |
3556 |
3383 |
13.21 |
|
|
|
| 2 |
A |
3318 |
3157 |
25.73 |
|
|
|
| 3 |
A |
3163 |
3009 |
21.46 |
|
|
|
| 4 |
A |
1566 |
1489 |
7.05 |
|
|
|
| 5 |
A |
1403 |
1334 |
30.21 |
|
|
|
| 6 |
A |
1141 |
1085 |
30.26 |
|
|
|
| 7 |
A |
1074 |
1022 |
108.11 |
|
|
|
| 8 |
A |
746 |
710 |
56.67 |
|
|
|
| 9 |
A |
452 |
430 |
134.16 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8209.0 cm
-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 7809.2 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.