Vibrational Frequencies calculated at MP2/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' |
3178 |
3047 |
16.31 |
|
|
|
| 2 |
A' |
1824 |
1749 |
247.97 |
|
|
|
| 3 |
A' |
1355 |
1299 |
0.08 |
|
|
|
| 4 |
A' |
1022 |
980 |
276.90 |
|
|
|
| 5 |
A' |
637 |
611 |
20.73 |
|
|
|
| 6 |
A" |
1019 |
977 |
0.11 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4517.3 cm
-1
Scaled (by 0.959) Zero Point Vibrational Energy (zpe) 4332.0 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.