Vibrational Frequencies calculated at CID/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' |
3261 |
3022 |
23.65 |
|
|
|
2 |
A' |
1255 |
1163 |
103.70 |
|
|
|
3 |
A' |
1083 |
1004 |
10.94 |
|
|
|
4 |
A' |
580 |
537 |
5.81 |
|
|
|
5 |
A" |
1429 |
1324 |
99.90 |
|
|
|
6 |
A" |
1284 |
1190 |
205.95 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4446.1 cm
-1
Scaled (by 0.9265) Zero Point Vibrational Energy (zpe) 4119.3 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.