Vibrational Frequencies calculated at CBS-Q
| 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' |
4144 |
4144 |
97.69 |
|
|
|
| 2 |
A' |
3420 |
3420 |
9.44 |
|
|
|
| 3 |
A' |
3306 |
3306 |
4.68 |
|
|
|
| 4 |
A' |
1937 |
1937 |
0.33 |
|
|
|
| 5 |
A' |
1597 |
1597 |
34.86 |
|
|
|
| 6 |
A' |
1514 |
1514 |
92.55 |
|
|
|
| 7 |
A' |
1310 |
1310 |
21.19 |
|
|
|
| 8 |
A' |
1075 |
1075 |
115.19 |
|
|
|
| 9 |
A' |
580 |
580 |
9.04 |
|
|
|
| 10 |
A" |
1124 |
1124 |
32.14 |
|
|
|
| 11 |
A" |
879 |
879 |
1.10 |
|
|
|
| 12 |
A" |
416 |
416 |
193.57 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10650.3 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10650.3 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.