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' |
3330 |
3098 |
4.25 |
|
|
|
| 2 |
A' |
3279 |
3051 |
9.77 |
|
|
|
| 3 |
A' |
3239 |
3014 |
0.82 |
|
|
|
| 4 |
A' |
1780 |
1656 |
59.96 |
|
|
|
| 5 |
A' |
1527 |
1421 |
3.08 |
|
|
|
| 6 |
A' |
1416 |
1318 |
0.27 |
|
|
|
| 7 |
A' |
1220 |
1135 |
51.15 |
|
|
|
| 8 |
A' |
986 |
917 |
26.78 |
|
|
|
| 9 |
A' |
491 |
457 |
4.72 |
|
|
|
| 10 |
A" |
1035 |
963 |
24.98 |
|
|
|
| 11 |
A" |
976 |
908 |
74.31 |
|
|
|
| 12 |
A" |
754 |
702 |
0.08 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10016.3 cm
-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 9320.2 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.