Vibrational Frequencies calculated at MP2=FULL/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' |
3459 |
3352 |
1.59 |
|
|
|
| 2 |
A' |
3213 |
3114 |
22.66 |
|
|
|
| 3 |
A' |
3096 |
3001 |
39.00 |
|
|
|
| 4 |
A' |
1660 |
1609 |
11.03 |
|
|
|
| 5 |
A' |
1481 |
1435 |
4.60 |
|
|
|
| 6 |
A' |
1364 |
1322 |
33.94 |
|
|
|
| 7 |
A' |
1067 |
1035 |
34.19 |
|
|
|
| 8 |
A" |
1157 |
1121 |
47.45 |
|
|
|
| 9 |
A" |
1083 |
1050 |
11.58 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8789.4 cm
-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 8518.7 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.