Vibrational Frequencies calculated at MP3=FULL/daug-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' |
3651 |
3651 |
30.25 |
|
|
|
| 2 |
A' |
3512 |
3512 |
0.05 |
|
|
|
| 3 |
A' |
2956 |
2956 |
111.47 |
|
|
|
| 4 |
A' |
1718 |
1718 |
30.09 |
|
|
|
| 5 |
A' |
1453 |
1453 |
23.00 |
|
|
|
| 6 |
A' |
1410 |
1410 |
17.01 |
|
|
|
| 7 |
A' |
1083 |
1083 |
16.98 |
|
|
|
| 8 |
A" |
1158 |
1158 |
10.01 |
|
|
|
| 9 |
A" |
814 |
814 |
154.83 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8877.2 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8877.2 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.