Vibrational Frequencies calculated at MP2=FULL/aug-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 |
A1 |
1602 |
1524 |
0.00 |
|
|
|
| 2 |
A1 |
746 |
710 |
0.00 |
|
|
|
| 3 |
A1 |
397 |
378 |
0.00 |
|
|
|
| 4 |
B1 |
158 |
150 |
0.00 |
|
|
|
| 5 |
B2 |
2151 |
2047 |
1053.13 |
|
|
|
| 6 |
B2 |
1064 |
1012 |
548.20 |
|
|
|
| 7 |
B2 |
590 |
562 |
22.56 |
|
|
|
| 8 |
E |
1268 |
1207 |
280.84 |
|
|
|
| 8 |
E |
1268 |
1207 |
280.84 |
|
|
|
| 9 |
E |
658 |
626 |
18.38 |
|
|
|
| 9 |
E |
658 |
626 |
18.38 |
|
|
|
| 10 |
E |
560 |
533 |
2.08 |
|
|
|
| 10 |
E |
560 |
533 |
2.08 |
|
|
|
| 11 |
E |
85 |
81 |
0.01 |
|
|
|
| 11 |
E |
85 |
81 |
0.01 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5925.1 cm
-1
Scaled (by 0.9514) Zero Point Vibrational Energy (zpe) 5637.1 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.