|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for NHF2 (difluoramine)
1A' CS
1910171554
InChI=1S/F2HN/c1-3-2/h3H INChIKey=ULFHSQLFQYTZLS-UHFFFAOYSA-N
CCSD(T)/6-31G(2df,p)
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
N1 |
0.0379 |
0.5872 |
0.0000 |
|
0.0693 |
0.5831 |
0.0379 |
H2 |
-0.9479 |
0.8786 |
0.0000 |
|
0.1037 |
0.8725 |
-0.9479 |
F3 |
0.0379 |
-0.2772 |
1.0892 |
|
1.0488 |
-0.4038 |
0.0379 |
F4 |
0.0379 |
-0.2772 |
-1.0892 |
|
-1.1143 |
-0.1466 |
0.0379 |
Atom - Atom Distances (Å)
|
N1 |
H2 |
F3 |
F4 |
N1 |
|
1.0280 |
1.3905 |
1.3905 |
H2 |
1.0280 |
| 1.8692 |
1.8692 |
F3 |
1.3905 |
1.8692 |
| 2.1784 |
F4 |
1.3905 |
1.8692 |
2.1784 |
|
Maximum atom distance is 2.1784Å
between atoms F3 and F4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
F3 |
N1 |
F4 |
103.131 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
H2 |
N1 |
F3 |
100.150 |
|
H2 |
N1 |
F4 |
100.150 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.