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' |
3893 |
3460 |
3.53 |
|
|
|
| 2 |
A' |
3457 |
3073 |
31.72 |
|
|
|
| 3 |
A' |
2037 |
1811 |
130.73 |
|
|
|
| 4 |
A' |
1585 |
1409 |
0.50 |
|
|
|
| 5 |
A' |
1250 |
1111 |
87.49 |
|
|
|
| 6 |
A' |
1013 |
900 |
21.23 |
|
|
|
| 7 |
A' |
825 |
734 |
30.63 |
|
|
|
| 8 |
A' |
356 |
316 |
14.62 |
|
|
|
| 9 |
A" |
3592 |
3193 |
1.34 |
|
|
|
| 10 |
A" |
908 |
807 |
39.36 |
|
|
|
| 11 |
A" |
797 |
709 |
52.88 |
|
|
|
| 12 |
A" |
329 |
293 |
2.20 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10021.1 cm
-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 8907.7 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.