Vibrational Frequencies calculated at CID/6-311G*
| 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 |
2043 |
1899 |
524.00 |
|
|
|
| 2 |
A1 |
1165 |
1082 |
142.17 |
|
|
|
| 3 |
A1 |
958 |
890 |
212.95 |
|
|
|
| 4 |
A1 |
788 |
732 |
69.21 |
|
|
|
| 5 |
B1 |
858 |
797 |
56.38 |
|
|
|
| 6 |
B1 |
309 |
287 |
86.34 |
|
|
|
| 7 |
B2 |
1292 |
1201 |
522.18 |
|
|
|
| 8 |
B2 |
842 |
782 |
39.83 |
|
|
|
| 9 |
B2 |
617 |
574 |
0.65 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4436.1 cm
-1
Scaled (by 0.9291) Zero Point Vibrational Energy (zpe) 4121.6 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.