Vibrational Frequencies calculated at CID/3-21G
| 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' |
3211 |
2991 |
1.55 |
|
|
|
| 2 |
A' |
3119 |
2906 |
15.49 |
|
|
|
| 3 |
A' |
1978 |
1843 |
242.25 |
|
|
|
| 4 |
A' |
1576 |
1469 |
1.50 |
|
|
|
| 5 |
A' |
1230 |
1146 |
9.91 |
|
|
|
| 6 |
A' |
848 |
790 |
541.66 |
|
|
|
| 7 |
A' |
821 |
765 |
139.86 |
|
|
|
| 8 |
A' |
494 |
460 |
40.66 |
|
|
|
| 9 |
A" |
3312 |
3086 |
9.01 |
|
|
|
| 10 |
A" |
1221 |
1138 |
6.22 |
|
|
|
| 11 |
A" |
1013 |
944 |
8.82 |
|
|
|
| 12 |
A" |
358 |
333 |
6.63 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9590.5 cm
-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 8934.5 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.