Vibrational Frequencies calculated at QCISD/6-311+G(3df,2p)
| 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 |
3165 |
3019 |
5.01 |
|
|
|
| 2 |
A |
3151 |
3005 |
5.23 |
|
|
|
| 3 |
A |
3063 |
2921 |
17.66 |
|
|
|
| 4 |
A |
2674 |
2550 |
3.08 |
|
|
|
| 5 |
A |
1507 |
1437 |
7.46 |
|
|
|
| 6 |
A |
1488 |
1419 |
7.95 |
|
|
|
| 7 |
A |
1378 |
1314 |
3.10 |
|
|
|
| 8 |
A |
994 |
948 |
4.50 |
|
|
|
| 9 |
A |
991 |
945 |
2.59 |
|
|
|
| 10 |
A |
899 |
858 |
5.36 |
|
|
|
| 11 |
A |
731 |
698 |
1.04 |
|
|
|
| 12 |
A |
524 |
500 |
0.44 |
|
|
|
| 13 |
A |
321 |
306 |
12.39 |
|
|
|
| 14 |
A |
246 |
235 |
0.11 |
|
|
|
| 15 |
A |
177 |
169 |
0.30 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10655.0 cm
-1
Scaled (by 0.9537) Zero Point Vibrational Energy (zpe) 10161.6 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.