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' |
3002 |
2846 |
28.32 |
|
|
|
2 |
A' |
1803 |
1709 |
238.40 |
|
|
|
3 |
A' |
1394 |
1322 |
8.53 |
|
|
|
4 |
A' |
1072 |
1016 |
73.74 |
|
|
|
5 |
A' |
359 |
340 |
42.23 |
|
|
|
6 |
A" |
1045 |
991 |
0.01 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4337.2 cm
-1
Scaled (by 0.9481) Zero Point Vibrational Energy (zpe) 4112.1 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.