Vibrational Frequencies calculated at MP2=FULL/aug-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 |
A1' |
2621 |
2507 |
0.00 |
|
|
|
| 2 |
A2" |
1181 |
1130 |
89.38 |
|
|
|
| 3 |
E' |
2764 |
2644 |
127.18 |
|
|
|
| 3 |
E' |
2764 |
2644 |
127.18 |
|
|
|
| 4 |
E' |
1249 |
1194 |
15.89 |
|
|
|
| 4 |
E' |
1249 |
1194 |
15.89 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5913.9 cm
-1
Scaled (by 0.9564) Zero Point Vibrational Energy (zpe) 5656.1 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.