Vibrational Frequencies calculated at CCD/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 |
A1 |
3109 |
2932 |
38.93 |
|
|
|
2 |
A1 |
1575 |
1486 |
0.55 |
|
|
|
3 |
A1 |
1165 |
1099 |
103.63 |
|
|
|
4 |
A1 |
547 |
515 |
5.74 |
|
|
|
5 |
A2 |
1315 |
1240 |
0.00 |
|
|
|
6 |
B1 |
3183 |
3002 |
28.66 |
|
|
|
7 |
B1 |
1222 |
1152 |
18.28 |
|
|
|
8 |
B2 |
1500 |
1415 |
17.58 |
|
|
|
9 |
B2 |
1161 |
1095 |
243.11 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7388.6 cm
-1
Scaled (by 0.9431) Zero Point Vibrational Energy (zpe) 6968.1 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.