Vibrational Frequencies calculated at MP2/cc-pVTZ
| 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' |
3636 |
3453 |
33.54 |
|
|
|
| 2 |
A' |
3487 |
3311 |
0.06 |
|
|
|
| 3 |
A' |
2993 |
2841 |
99.03 |
|
|
|
| 4 |
A' |
1692 |
1607 |
19.37 |
|
|
|
| 5 |
A' |
1461 |
1387 |
11.68 |
|
|
|
| 6 |
A' |
1409 |
1338 |
15.97 |
|
|
|
| 7 |
A' |
1077 |
1022 |
19.44 |
|
|
|
| 8 |
A" |
1189 |
1129 |
12.18 |
|
|
|
| 9 |
A" |
821 |
780 |
153.09 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8882.6 cm
-1
Scaled (by 0.9495) Zero Point Vibrational Energy (zpe) 8434.0 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.