Vibrational Frequencies calculated at MP2=FULL/6-31G(2df,p)
| 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' |
3364 |
3161 |
2.28 |
|
|
|
| 2 |
A' |
3284 |
3087 |
1.03 |
|
|
|
| 3 |
A' |
3180 |
2989 |
0.74 |
|
|
|
| 4 |
A' |
1913 |
1798 |
3.65 |
|
|
|
| 5 |
A' |
1436 |
1350 |
9.51 |
|
|
|
| 6 |
A' |
1088 |
1023 |
11.27 |
|
|
|
| 7 |
A' |
734 |
690 |
21.89 |
|
|
|
| 8 |
A" |
1069 |
1005 |
71.30 |
|
|
|
| 9 |
A" |
1007 |
946 |
12.81 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8537.0 cm
-1
Scaled (by 0.9399) Zero Point Vibrational Energy (zpe) 8023.9 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.