Vibrational Frequencies calculated at MP2=FULL/cc-pVQZ
| 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' |
3862 |
3696 |
106.22 |
|
|
|
| 2 |
A' |
3312 |
3170 |
1.17 |
|
|
|
| 3 |
A' |
3168 |
3032 |
3.27 |
|
|
|
| 4 |
A' |
1691 |
1618 |
5.32 |
|
|
|
| 5 |
A' |
1464 |
1401 |
12.35 |
|
|
|
| 6 |
A' |
1352 |
1294 |
77.45 |
|
|
|
| 7 |
A' |
1190 |
1139 |
9.66 |
|
|
|
| 8 |
A' |
945 |
904 |
106.99 |
|
|
|
| 9 |
A' |
538 |
515 |
6.65 |
|
|
|
| 10 |
A" |
983 |
941 |
34.03 |
|
|
|
| 11 |
A" |
812 |
777 |
6.09 |
|
|
|
| 12 |
A" |
428 |
410 |
126.91 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9871.6 cm
-1
Scaled (by 0.9571) Zero Point Vibrational Energy (zpe) 9448.1 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.