Vibrational Frequencies calculated at CID/6-31G*
| 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' |
3407 |
3147 |
7.18 |
|
|
|
| 2 |
A' |
1978 |
1827 |
74.59 |
|
|
|
| 3 |
A' |
1480 |
1367 |
138.96 |
|
|
|
| 4 |
A' |
1370 |
1266 |
183.69 |
|
|
|
| 5 |
A' |
1248 |
1153 |
137.14 |
|
|
|
| 6 |
A' |
998 |
921 |
66.60 |
|
|
|
| 7 |
A' |
649 |
600 |
3.56 |
|
|
|
| 8 |
A' |
502 |
464 |
2.70 |
|
|
|
| 9 |
A' |
237 |
219 |
5.36 |
|
|
|
| 10 |
A" |
846 |
781 |
30.89 |
|
|
|
| 11 |
A" |
607 |
560 |
2.31 |
|
|
|
| 12 |
A" |
326 |
301 |
6.99 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6823.8 cm
-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 6303.1 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.