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 |
A1 |
2678 |
2595 |
37.19 |
|
|
|
| 2 |
A1 |
2220 |
2151 |
102.78 |
|
|
|
| 3 |
A1 |
1427 |
1383 |
53.22 |
|
|
|
| 4 |
A1 |
1025 |
993 |
0.00 |
|
|
|
| 5 |
A2 |
842 |
816 |
0.00 |
|
|
|
| 6 |
B1 |
2800 |
2714 |
81.25 |
|
|
|
| 7 |
B1 |
1057 |
1025 |
1.75 |
|
|
|
| 8 |
B2 |
2082 |
2018 |
0.45 |
|
|
|
| 9 |
B2 |
733 |
711 |
0.01 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7431.3 cm
-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 7202.4 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.