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' |
3362 |
3132 |
0.51 |
|
|
|
| 2 |
A' |
3265 |
3042 |
4.80 |
|
|
|
| 3 |
A' |
1809 |
1686 |
97.73 |
|
|
|
| 4 |
A' |
1534 |
1429 |
2.14 |
|
|
|
| 5 |
A' |
1260 |
1174 |
167.26 |
|
|
|
| 6 |
A' |
1019 |
949 |
27.71 |
|
|
|
| 7 |
A' |
633 |
589 |
52.80 |
|
|
|
| 8 |
A' |
413 |
385 |
0.65 |
|
|
|
| 9 |
A' |
353 |
329 |
1.06 |
|
|
|
| 10 |
A" |
1006 |
937 |
86.87 |
|
|
|
| 11 |
A" |
768 |
716 |
1.14 |
|
|
|
| 12 |
A" |
532 |
496 |
0.01 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7977.3 cm
-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 7431.6 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.