Vibrational Frequencies calculated at CISD/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' |
3715 |
3715 |
31.59 |
|
|
|
| 2 |
A' |
3586 |
3586 |
0.42 |
|
|
|
| 3 |
A' |
3024 |
3024 |
97.14 |
|
|
|
| 4 |
A' |
1743 |
1743 |
29.16 |
|
|
|
| 5 |
A' |
1477 |
1477 |
21.15 |
|
|
|
| 6 |
A' |
1442 |
1442 |
18.56 |
|
|
|
| 7 |
A' |
1101 |
1101 |
18.39 |
|
|
|
| 8 |
A" |
1188 |
1188 |
11.04 |
|
|
|
| 9 |
A" |
812 |
812 |
167.31 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9044.0 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9044.0 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.