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 |
A' |
3206 |
2979 |
30.05 |
|
|
|
| 2 |
A' |
1578 |
1466 |
0.33 |
|
|
|
| 3 |
A' |
1478 |
1373 |
62.05 |
|
|
|
| 4 |
A' |
1171 |
1088 |
182.04 |
|
|
|
| 5 |
A' |
813 |
756 |
93.52 |
|
|
|
| 6 |
A' |
408 |
379 |
1.89 |
|
|
|
| 7 |
A" |
3285 |
3052 |
15.64 |
|
|
|
| 8 |
A" |
1336 |
1242 |
5.15 |
|
|
|
| 9 |
A" |
1071 |
995 |
0.51 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7172.8 cm
-1
Scaled (by 0.9291) Zero Point Vibrational Energy (zpe) 6664.2 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.