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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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Geometry for NH2F (monofluoroamine)
1A' CS
1910171554
InChI=1S/FH2N/c1-2/h2H2 INChIKey=MDQRDWAGHRLBPA-UHFFFAOYSA-N
B2PLYP=FULLultrafine/6-31G*
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
N1 |
-0.0658 |
0.6942 |
0.0000 |
|
0.6885 |
0.0000 |
-0.1101 |
F2 |
-0.0658 |
-0.7375 |
0.0000 |
|
-0.7402 |
0.0000 |
-0.0185 |
H3 |
0.5267 |
0.8890 |
0.8105 |
|
0.9209 |
0.8105 |
0.4688 |
H4 |
0.5267 |
0.8890 |
-0.8105 |
|
0.9209 |
-0.8105 |
0.4688 |
Atom - Atom Distances (Å)
|
N1 |
F2 |
H3 |
H4 |
N1 |
|
1.4316 |
1.0227 |
1.0227 |
F2 |
1.4316 |
| 1.9114 |
1.9114 |
H3 |
1.0227 |
1.9114 |
| 1.6210 |
H4 |
1.0227 |
1.9114 |
1.6210 |
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Maximum atom distance is 1.9114Å
between atoms F2 and H3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
F2 |
N1 |
H3 |
100.985 |
|
F2 |
N1 |
H4 |
100.985 |
H3 |
N1 |
H4 |
104.837 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.