Vibrational Frequencies calculated at CCSD=FULL/cc-pVTZ
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' |
3181 |
3016 |
4.71 |
|
|
|
2 |
A' |
1490 |
1413 |
0.00 |
|
|
|
3 |
A' |
1282 |
1216 |
52.45 |
|
|
|
4 |
A' |
785 |
744 |
82.72 |
|
|
|
5 |
A' |
642 |
609 |
17.84 |
|
|
|
6 |
A' |
233 |
221 |
0.25 |
|
|
|
7 |
A" |
3236 |
3068 |
0.20 |
|
|
|
8 |
A" |
1182 |
1121 |
0.01 |
|
|
|
9 |
A" |
870 |
824 |
2.27 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6450.1 cm
-1
Scaled (by 0.9481) Zero Point Vibrational Energy (zpe) 6115.4 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.