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 |
A1 |
2607 |
2544 |
51.23 |
|
|
|
| 2 |
A1 |
2068 |
2018 |
151.98 |
|
|
|
| 3 |
A1 |
1252 |
1222 |
50.63 |
|
|
|
| 4 |
A1 |
646 |
630 |
25.66 |
|
|
|
| 5 |
A2 |
881 |
860 |
0.00 |
|
|
|
| 6 |
B1 |
2752 |
2686 |
123.53 |
|
|
|
| 7 |
B1 |
1069 |
1043 |
2.59 |
|
|
|
| 8 |
B2 |
1887 |
1841 |
2.51 |
|
|
|
| 9 |
B2 |
750 |
732 |
0.41 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6955.2 cm
-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 6788.3 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.