Vibrational Frequencies calculated at MP3/daug-cc-pVTZ
| 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' |
3660 |
3660 |
33.85 |
|
|
|
| 2 |
A' |
3531 |
3531 |
0.20 |
|
|
|
| 3 |
A' |
2973 |
2973 |
94.65 |
|
|
|
| 4 |
A' |
1719 |
1719 |
30.87 |
|
|
|
| 5 |
A' |
1466 |
1466 |
22.16 |
|
|
|
| 6 |
A' |
1420 |
1420 |
16.33 |
|
|
|
| 7 |
A' |
1086 |
1086 |
17.94 |
|
|
|
| 8 |
A" |
1173 |
1173 |
10.27 |
|
|
|
| 9 |
A" |
810 |
810 |
154.63 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8918.4 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8918.4 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.