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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 H2CNCH (methyleneaminomethylene)
1A' CS
1910171554
InChI=1S/C2H3N/c1-3-2/h1H,2H2 INChIKey=
B1B95/STO-3G
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.5012 |
-1.0910 |
0.0000 |
|
-1.2002 |
0.0000 |
-0.0312 |
N2 |
0.0000 |
0.1100 |
0.0000 |
|
0.0988 |
0.0000 |
0.0485 |
C3 |
-0.7202 |
1.1424 |
0.0000 |
|
1.3429 |
0.0000 |
-0.1427 |
H4 |
0.7238 |
-1.5888 |
0.9492 |
|
-1.7451 |
0.9492 |
-0.0509 |
H5 |
0.7238 |
-1.5888 |
-0.9492 |
|
-1.7451 |
-0.9492 |
-0.0509 |
H6 |
-0.1335 |
2.0989 |
0.0000 |
|
1.9427 |
0.0000 |
0.8057 |
Atom - Atom Distances (Å)
|
C1 |
N2 |
C3 |
H4 |
H5 |
H6 |
C1 |
|
1.3014 |
2.5456 |
1.0947 |
1.0947 |
3.2524 |
N2 |
1.3014 |
|
1.2587 |
2.0763 |
2.0763 |
1.9933 |
C3 |
2.5456 |
1.2587 |
| 3.2319 |
3.2319 |
1.1221 |
H4 |
1.0947 |
2.0763 |
3.2319 |
| 1.8984 |
3.9032 |
H5 |
1.0947 |
2.0763 |
3.2319 |
1.8984 |
| 3.9032 |
H6 |
3.2524 |
1.9933 |
1.1221 |
3.9032 |
3.9032 |
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Maximum atom distance is 3.9032Å
between atoms H4 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
N2 |
C3 |
167.749 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N2 |
C1 |
H4 |
119.864 |
|
N2 |
C1 |
H5 |
119.864 |
N2 |
C3 |
H6 |
113.574 |
|
H4 |
C1 |
H5 |
120.252 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.