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 |
A' |
3679 |
3440 |
17.47 |
|
|
|
| 2 |
A' |
3527 |
3299 |
0.44 |
|
|
|
| 3 |
A' |
2869 |
2683 |
162.98 |
|
|
|
| 4 |
A' |
1818 |
1700 |
24.86 |
|
|
|
| 5 |
A' |
1464 |
1370 |
39.27 |
|
|
|
| 6 |
A' |
1422 |
1330 |
28.73 |
|
|
|
| 7 |
A' |
1116 |
1043 |
21.02 |
|
|
|
| 8 |
A" |
1168 |
1093 |
13.62 |
|
|
|
| 9 |
A" |
951 |
889 |
312.88 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9007.1 cm
-1
Scaled (by 0.9352) Zero Point Vibrational Energy (zpe) 8423.4 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.