Vibrational Frequencies calculated at CID/CEP-121G
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 |
2965 |
2740 |
38.00 |
|
|
|
2 |
A1 |
1709 |
1579 |
43.83 |
|
|
|
3 |
A1 |
1548 |
1431 |
16.80 |
|
|
|
4 |
B1 |
1184 |
1094 |
9.08 |
|
|
|
5 |
B2 |
3065 |
2832 |
110.25 |
|
|
|
6 |
B2 |
1270 |
1174 |
11.44 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5870.7 cm
-1
Scaled (by 0.924) Zero Point Vibrational Energy (zpe) 5424.5 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.