Vibrational Frequencies calculated at QCISD/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' |
3528 |
3366 |
1.42 |
|
|
|
| 2 |
A' |
3092 |
2950 |
42.44 |
|
|
|
| 3 |
A' |
3004 |
2866 |
79.03 |
|
|
|
| 4 |
A' |
1676 |
1599 |
21.53 |
|
|
|
| 5 |
A' |
1520 |
1450 |
6.06 |
|
|
|
| 6 |
A' |
1486 |
1417 |
2.70 |
|
|
|
| 7 |
A' |
1207 |
1151 |
12.69 |
|
|
|
| 8 |
A' |
1085 |
1035 |
8.30 |
|
|
|
| 9 |
A' |
908 |
867 |
138.98 |
|
|
|
| 10 |
A" |
3607 |
3442 |
0.23 |
|
|
|
| 11 |
A" |
3130 |
2986 |
36.81 |
|
|
|
| 12 |
A" |
1540 |
1469 |
2.20 |
|
|
|
| 13 |
A" |
1379 |
1316 |
0.11 |
|
|
|
| 14 |
A" |
990 |
945 |
0.31 |
|
|
|
| 15 |
A" |
334 |
318 |
37.93 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14242.5 cm
-1
Scaled (by 0.9541) Zero Point Vibrational Energy (zpe) 13588.7 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.