Vibrational Frequencies calculated at MP2=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 |
1571 |
1522 |
0.00 |
|
|
|
| 2 |
A1 |
717 |
695 |
0.00 |
|
|
|
| 3 |
A1 |
386 |
374 |
0.00 |
|
|
|
| 4 |
B1 |
154 |
149 |
0.00 |
|
|
|
| 5 |
B2 |
2122 |
2057 |
1032.47 |
|
|
|
| 6 |
B2 |
1026 |
995 |
538.00 |
|
|
|
| 7 |
B2 |
569 |
551 |
21.16 |
|
|
|
| 8 |
E |
1229 |
1191 |
280.11 |
|
|
|
| 8 |
E |
1229 |
1191 |
280.11 |
|
|
|
| 9 |
E |
620 |
601 |
18.60 |
|
|
|
| 9 |
E |
620 |
601 |
18.60 |
|
|
|
| 10 |
E |
549 |
532 |
2.01 |
|
|
|
| 10 |
E |
549 |
532 |
2.01 |
|
|
|
| 11 |
E |
65 |
63 |
0.02 |
|
|
|
| 11 |
E |
65 |
63 |
0.02 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5734.7 cm
-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 5558.1 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.