Vibrational Frequencies calculated at CCD/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' |
3154 |
3017 |
1.40 |
|
|
|
| 2 |
A' |
3056 |
2923 |
17.83 |
|
|
|
| 3 |
A' |
1960 |
1874 |
217.78 |
|
|
|
| 4 |
A' |
1543 |
1476 |
0.89 |
|
|
|
| 5 |
A' |
1195 |
1143 |
13.57 |
|
|
|
| 6 |
A' |
818 |
783 |
540.25 |
|
|
|
| 7 |
A' |
758 |
725 |
118.18 |
|
|
|
| 8 |
A' |
479 |
458 |
36.07 |
|
|
|
| 9 |
A" |
3256 |
3114 |
8.20 |
|
|
|
| 10 |
A" |
1195 |
1143 |
5.31 |
|
|
|
| 11 |
A" |
983 |
941 |
9.18 |
|
|
|
| 12 |
A" |
358 |
342 |
5.89 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9377.4 cm
-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 8969.5 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.