Vibrational Frequencies calculated at CCD/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' |
3655 |
3413 |
28.73 |
|
|
|
| 2 |
A' |
3525 |
3291 |
0.33 |
|
|
|
| 3 |
A' |
2952 |
2756 |
108.42 |
|
|
|
| 4 |
A' |
1717 |
1603 |
28.32 |
|
|
|
| 5 |
A' |
1463 |
1366 |
20.14 |
|
|
|
| 6 |
A' |
1425 |
1330 |
17.11 |
|
|
|
| 7 |
A' |
1086 |
1014 |
17.51 |
|
|
|
| 8 |
A" |
1176 |
1098 |
12.41 |
|
|
|
| 9 |
A" |
804 |
751 |
159.92 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8900.8 cm
-1
Scaled (by 0.9337) Zero Point Vibrational Energy (zpe) 8310.7 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.