Vibrational Frequencies calculated at CCD/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' |
3325 |
3147 |
2.46 |
|
|
|
| 2 |
A' |
3208 |
3037 |
2.63 |
|
|
|
| 3 |
A' |
3000 |
2840 |
90.06 |
|
|
|
| 4 |
A' |
1721 |
1629 |
63.83 |
|
|
|
| 5 |
A' |
1506 |
1425 |
13.28 |
|
|
|
| 6 |
A' |
1457 |
1379 |
7.67 |
|
|
|
| 7 |
A' |
1161 |
1099 |
41.60 |
|
|
|
| 8 |
A' |
984 |
932 |
6.08 |
|
|
|
| 9 |
A' |
515 |
487 |
15.79 |
|
|
|
| 10 |
A" |
1042 |
986 |
2.30 |
|
|
|
| 11 |
A" |
712 |
674 |
45.40 |
|
|
|
| 12 |
A" |
428 |
406 |
1.13 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9530.0 cm
-1
Scaled (by 0.9465) Zero Point Vibrational Energy (zpe) 9020.1 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.