Vibrational Frequencies calculated at MP2/aug-cc-pVDZ
| 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' |
3318 |
3182 |
10.89 |
|
|
|
| 2 |
A' |
1827 |
1752 |
70.43 |
|
|
|
| 3 |
A' |
1356 |
1300 |
105.31 |
|
|
|
| 4 |
A' |
1256 |
1205 |
190.94 |
|
|
|
| 5 |
A' |
1157 |
1110 |
150.59 |
|
|
|
| 6 |
A' |
920 |
882 |
58.50 |
|
|
|
| 7 |
A' |
612 |
587 |
3.40 |
|
|
|
| 8 |
A' |
475 |
455 |
2.26 |
|
|
|
| 9 |
A' |
230 |
221 |
3.98 |
|
|
|
| 10 |
A" |
753 |
722 |
33.60 |
|
|
|
| 11 |
A" |
564 |
541 |
0.27 |
|
|
|
| 12 |
A" |
306 |
294 |
4.26 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6386.5 cm
-1
Scaled (by 0.959) Zero Point Vibrational Energy (zpe) 6124.7 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.