Vibrational Frequencies calculated at MP2=FULL/STO-3G
| 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' |
3370 |
2996 |
15.43 |
|
|
|
| 2 |
A' |
1267 |
1127 |
23.81 |
|
|
|
| 3 |
A' |
1004 |
892 |
14.63 |
|
|
|
| 4 |
A' |
521 |
463 |
4.79 |
|
|
|
| 5 |
A" |
1561 |
1388 |
80.96 |
|
|
|
| 6 |
A" |
1316 |
1170 |
16.53 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4519.8 cm
-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 4017.7 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.