Vibrational Frequencies calculated at MP3=FULL/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 |
A1 |
3644 |
3644 |
26.41 |
|
|
|
| 2 |
A1 |
2599 |
2599 |
103.87 |
|
|
|
| 3 |
A1 |
1664 |
1664 |
80.32 |
|
|
|
| 4 |
A1 |
1359 |
1359 |
76.90 |
|
|
|
| 5 |
A1 |
1153 |
1153 |
0.78 |
|
|
|
| 6 |
A2 |
854 |
854 |
0.00 |
|
|
|
| 7 |
B1 |
1018 |
1018 |
26.11 |
|
|
|
| 8 |
B1 |
612 |
612 |
184.28 |
|
|
|
| 9 |
B2 |
3749 |
3749 |
28.41 |
|
|
|
| 10 |
B2 |
2678 |
2678 |
168.87 |
|
|
|
| 11 |
B2 |
1142 |
1142 |
37.15 |
|
|
|
| 12 |
B2 |
735 |
735 |
0.94 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10603.2 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10603.2 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.