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 |
A1 |
3076 |
2927 |
14.52 |
|
|
|
| 2 |
A1 |
1341 |
1276 |
0.81 |
|
|
|
| 3 |
A1 |
602 |
572 |
15.14 |
|
|
|
| 4 |
E |
3148 |
2994 |
14.60 |
|
|
|
| 4 |
E |
3148 |
2994 |
14.60 |
|
|
|
| 5 |
E |
1521 |
1447 |
9.17 |
|
|
|
| 5 |
E |
1521 |
1447 |
9.17 |
|
|
|
| 6 |
E |
639 |
608 |
1.63 |
|
|
|
| 6 |
E |
639 |
608 |
1.63 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7817.5 cm
-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 7436.8 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.