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 |
3126 |
3005 |
3.55 |
|
|
|
2 |
A1 |
1515 |
1456 |
0.18 |
|
|
|
3 |
A1 |
593 |
570 |
4.61 |
|
|
|
4 |
A1 |
171 |
164 |
0.12 |
|
|
|
5 |
A2 |
1157 |
1112 |
0.00 |
|
|
|
6 |
B1 |
3205 |
3080 |
0.00 |
|
|
|
7 |
B1 |
840 |
807 |
5.38 |
|
|
|
8 |
B2 |
1266 |
1216 |
55.48 |
|
|
|
9 |
B2 |
671 |
645 |
60.12 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6271.9 cm
-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 6027.9 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.