Vibrational Frequencies calculated at MP2/CEP-121G
| 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' |
3121 |
3046 |
9.86 |
|
|
|
| 2 |
A' |
2251 |
2197 |
248.33 |
|
|
|
| 3 |
A' |
1436 |
1401 |
22.61 |
|
|
|
| 4 |
A' |
1015 |
990 |
7.83 |
|
|
|
| 5 |
A' |
502 |
490 |
100.56 |
|
|
|
| 6 |
A' |
331 |
323 |
149.53 |
|
|
|
| 7 |
A" |
3270 |
3192 |
0.45 |
|
|
|
| 8 |
A" |
1156 |
1129 |
2.40 |
|
|
|
| 9 |
A" |
400 |
390 |
0.36 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6740.3 cm
-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 6578.5 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.