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' |
3090 |
3016 |
24.43 |
|
|
|
| 2 |
A' |
1485 |
1450 |
4.24 |
|
|
|
| 3 |
A' |
1390 |
1356 |
46.37 |
|
|
|
| 4 |
A' |
960 |
937 |
148.53 |
|
|
|
| 5 |
A' |
710 |
693 |
79.12 |
|
|
|
| 6 |
A' |
344 |
336 |
3.26 |
|
|
|
| 7 |
A" |
3215 |
3137 |
12.17 |
|
|
|
| 8 |
A" |
1203 |
1174 |
2.70 |
|
|
|
| 9 |
A" |
991 |
967 |
1.06 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6693.2 cm
-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 6532.6 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.