Vibrational Frequencies calculated at MP2/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' |
3207 |
3054 |
6.51 |
|
|
|
| 2 |
A' |
3185 |
3033 |
0.63 |
|
|
|
| 3 |
A' |
2047 |
1949 |
374.45 |
|
|
|
| 4 |
A' |
1482 |
1412 |
2.23 |
|
|
|
| 5 |
A' |
1213 |
1156 |
11.12 |
|
|
|
| 6 |
A' |
788 |
751 |
554.26 |
|
|
|
| 7 |
A' |
587 |
559 |
118.61 |
|
|
|
| 8 |
A' |
487 |
464 |
46.70 |
|
|
|
| 9 |
A" |
3338 |
3180 |
0.33 |
|
|
|
| 10 |
A" |
1134 |
1080 |
6.25 |
|
|
|
| 11 |
A" |
960 |
915 |
11.40 |
|
|
|
| 12 |
A" |
372 |
354 |
2.71 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9399.4 cm
-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 8952.9 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.