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' |
3160 |
3013 |
1.10 |
|
|
|
| 2 |
A' |
3076 |
2933 |
21.76 |
|
|
|
| 3 |
A' |
1975 |
1883 |
219.05 |
|
|
|
| 4 |
A' |
1521 |
1450 |
1.16 |
|
|
|
| 5 |
A' |
1222 |
1165 |
17.02 |
|
|
|
| 6 |
A' |
938 |
894 |
405.32 |
|
|
|
| 7 |
A' |
730 |
696 |
84.30 |
|
|
|
| 8 |
A' |
473 |
451 |
28.57 |
|
|
|
| 9 |
A" |
3272 |
3120 |
3.72 |
|
|
|
| 10 |
A" |
1166 |
1112 |
6.87 |
|
|
|
| 11 |
A" |
969 |
924 |
11.49 |
|
|
|
| 12 |
A" |
332 |
316 |
4.19 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9417.2 cm
-1
Scaled (by 0.9535) Zero Point Vibrational Energy (zpe) 8979.3 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.