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' |
3325 |
3094 |
3.04 |
|
|
|
| 2 |
A' |
3220 |
2996 |
2.16 |
|
|
|
| 3 |
A' |
3089 |
2874 |
62.78 |
|
|
|
| 4 |
A' |
1559 |
1451 |
10.53 |
|
|
|
| 5 |
A' |
1503 |
1399 |
3.00 |
|
|
|
| 6 |
A' |
1296 |
1206 |
14.28 |
|
|
|
| 7 |
A' |
1045 |
973 |
11.01 |
|
|
|
| 8 |
A' |
1037 |
965 |
4.92 |
|
|
|
| 9 |
A' |
514 |
478 |
12.52 |
|
|
|
| 10 |
A" |
1042 |
970 |
0.32 |
|
|
|
| 11 |
A" |
841 |
782 |
53.70 |
|
|
|
| 12 |
A" |
563 |
524 |
0.45 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9516.6 cm
-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 8855.2 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.