Vibrational Frequencies calculated at CCSD/6-311G*
| 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' |
3224 |
3074 |
7.32 |
|
|
|
| 2 |
A' |
3104 |
2959 |
14.11 |
|
|
|
| 3 |
A' |
2320 |
2212 |
17.69 |
|
|
|
| 4 |
A' |
1709 |
1630 |
21.63 |
|
|
|
| 5 |
A' |
1512 |
1441 |
15.35 |
|
|
|
| 6 |
A' |
1249 |
1191 |
7.23 |
|
|
|
| 7 |
A' |
940 |
897 |
5.44 |
|
|
|
| 8 |
A' |
636 |
606 |
2.86 |
|
|
|
| 9 |
A' |
255 |
243 |
6.05 |
|
|
|
| 10 |
A" |
1091 |
1041 |
21.46 |
|
|
|
| 11 |
A" |
780 |
743 |
1.07 |
|
|
|
| 12 |
A" |
371 |
354 |
9.28 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8594.9 cm
-1
Scaled (by 0.9535) Zero Point Vibrational Energy (zpe) 8195.3 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.