Vibrational Frequencies calculated at MP3/Def2TZVPP
| 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' |
3305 |
3305 |
0.93 |
|
|
|
| 2 |
A' |
3241 |
3241 |
1.76 |
|
|
|
| 3 |
A' |
3144 |
3144 |
1.76 |
|
|
|
| 4 |
A' |
1866 |
1866 |
3.51 |
|
|
|
| 5 |
A' |
1439 |
1439 |
9.33 |
|
|
|
| 6 |
A' |
1093 |
1093 |
8.75 |
|
|
|
| 7 |
A' |
740 |
740 |
19.16 |
|
|
|
| 8 |
A" |
1052 |
1052 |
75.95 |
|
|
|
| 9 |
A" |
969 |
969 |
26.95 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8424.4 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8424.4 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.