Vibrational Frequencies calculated at B3LYPultrafine/6-31G**
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' |
3734 |
3588 |
26.48 |
55.09 |
0.31 |
0.48 |
2 |
A' |
1396 |
1342 |
58.36 |
5.52 |
0.67 |
0.80 |
3 |
A' |
999 |
960 |
4.25 |
8.95 |
0.30 |
0.46 |
Unscaled Zero Point Vibrational Energy (zpe) 3064.5 cm
-1
Scaled (by 0.9608) Zero Point Vibrational Energy (zpe) 2944.4 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.
Geometric Data calculated at B3LYPultrafine/6-31G**
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
O1 |
0.054 |
0.709 |
0.000 |
H2 |
-0.911 |
0.844 |
0.000 |
F3 |
0.054 |
-0.724 |
0.000 |
Atom - Atom Distances (Å)
|
O1 |
H2 |
F3 |
O1 | | 0.9743 | 1.4339 |
H2 | 0.9743 | | 1.8418 | F3 | 1.4339 | 1.8418 | |
An error occurred on the server when processing the URL. Please contact the system administrator.
If you are the system administrator please click
here to find out more about this error.