Vibrational Frequencies calculated at CCSD/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 |
A1 |
1189 |
1124 |
270.94 |
|
|
|
2 |
A1 |
689 |
652 |
13.10 |
|
|
|
3 |
A1 |
471 |
445 |
0.02 |
|
|
|
4 |
A1 |
266 |
252 |
0.00 |
|
|
|
5 |
A2 |
330 |
312 |
0.00 |
|
|
|
6 |
B1 |
948 |
897 |
374.62 |
|
|
|
7 |
B1 |
449 |
425 |
0.14 |
|
|
|
8 |
B2 |
1277 |
1207 |
186.30 |
|
|
|
9 |
B2 |
444 |
420 |
0.76 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3031.3 cm
-1
Scaled (by 0.9455) Zero Point Vibrational Energy (zpe) 2866.1 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.