Vibrational Frequencies calculated at QCISD/3-21G
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 |
2227 |
2159 |
30.59 |
|
|
|
2 |
A1 |
1385 |
1343 |
11.36 |
|
|
|
3 |
A1 |
1037 |
1005 |
6.95 |
|
|
|
4 |
A1 |
799 |
774 |
9.60 |
|
|
|
5 |
A2 |
1101 |
1067 |
0.00 |
|
|
|
6 |
B1 |
2236 |
2167 |
59.19 |
|
|
|
7 |
B1 |
757 |
734 |
11.43 |
|
|
|
8 |
B2 |
1086 |
1053 |
0.88 |
|
|
|
9 |
B2 |
541i |
524i |
575.59 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5043.5 cm
-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 4888.2 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.