Vibrational Frequencies calculated at CCD/6-31+G**
| 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' |
3188 |
3004 |
23.31 |
|
|
|
| 2 |
A' |
1553 |
1463 |
1.92 |
|
|
|
| 3 |
A' |
1444 |
1361 |
55.05 |
|
|
|
| 4 |
A' |
1103 |
1040 |
175.25 |
|
|
|
| 5 |
A' |
811 |
765 |
78.68 |
|
|
|
| 6 |
A' |
393 |
371 |
2.70 |
|
|
|
| 7 |
A" |
3272 |
3083 |
8.47 |
|
|
|
| 8 |
A" |
1287 |
1213 |
3.47 |
|
|
|
| 9 |
A" |
1049 |
989 |
0.98 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7050.5 cm
-1
Scaled (by 0.9423) Zero Point Vibrational Energy (zpe) 6643.7 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.