Vibrational Frequencies calculated at CID/6-31G*
| 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 |
3266 |
3017 |
19.69 |
|
|
|
| 2 |
A1 |
1912 |
1766 |
358.11 |
|
|
|
| 3 |
A1 |
1464 |
1353 |
0.13 |
|
|
|
| 4 |
A1 |
897 |
829 |
21.06 |
|
|
|
| 5 |
B1 |
802 |
740 |
91.95 |
|
|
|
| 6 |
B1 |
429 |
396 |
1.66 |
|
|
|
| 7 |
B2 |
3354 |
3098 |
1.57 |
|
|
|
| 8 |
B2 |
1005 |
929 |
0.01 |
|
|
|
| 9 |
B2 |
371 |
342 |
1.40 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6749.5 cm
-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 6234.6 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.