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 |
3245 |
3092 |
54.90 |
|
|
|
2 |
A1 |
1501 |
1430 |
3.17 |
|
|
|
3 |
A1 |
1364 |
1299 |
3.04 |
|
|
|
4 |
A2 |
1259 |
1200 |
0.00 |
|
|
|
5 |
B2 |
3164 |
3015 |
73.31 |
|
|
|
6 |
B2 |
1531 |
1459 |
32.51 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6032.1 cm
-1
Scaled (by 0.9528) Zero Point Vibrational Energy (zpe) 5747.4 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.