Vibrational Frequencies calculated at CCSD=FULL/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 |
3211 |
3023 |
2.15 |
|
|
|
2 |
A |
1386 |
1305 |
15.17 |
|
|
|
3 |
A |
1284 |
1209 |
63.20 |
|
|
|
4 |
A |
1174 |
1106 |
149.00 |
|
|
|
5 |
A |
832 |
783 |
172.28 |
|
|
|
6 |
A |
704 |
663 |
29.70 |
|
|
|
7 |
A |
439 |
413 |
0.80 |
|
|
|
8 |
A |
336 |
317 |
0.47 |
|
|
|
9 |
A |
237 |
223 |
0.10 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4800.6 cm
-1
Scaled (by 0.9416) Zero Point Vibrational Energy (zpe) 4520.3 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.