Vibrational Frequencies calculated at QCISD/6-31G(2df,p)
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 |
3912 |
3706 |
50.34 |
|
|
|
2 |
A |
3311 |
3137 |
15.08 |
|
|
|
3 |
A |
3172 |
3005 |
17.97 |
|
|
|
4 |
A |
1514 |
1434 |
8.81 |
|
|
|
5 |
A |
1403 |
1329 |
34.29 |
|
|
|
6 |
A |
1224 |
1160 |
79.37 |
|
|
|
7 |
A |
1085 |
1028 |
46.02 |
|
|
|
8 |
A |
710 |
672 |
48.74 |
|
|
|
9 |
A |
443 |
420 |
88.53 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8386.2 cm
-1
Scaled (by 0.9474) Zero Point Vibrational Energy (zpe) 7945.1 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.