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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=
MP2=FULL/aug-cc-pVTZ
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.1499 |
-1.1762 |
0.0000 |
|
-1.1857 |
0.0000 |
-0.0118 |
N2 |
0.0000 |
0.1059 |
0.0000 |
|
0.1049 |
0.0000 |
0.0144 |
C3 |
-0.2886 |
1.2699 |
0.0000 |
|
1.2974 |
0.0000 |
-0.1129 |
H4 |
0.1984 |
-1.6874 |
0.9436 |
|
-1.6987 |
0.9436 |
-0.0333 |
H5 |
0.1984 |
-1.6874 |
-0.9436 |
|
-1.6987 |
-0.9436 |
-0.0333 |
H6 |
0.4356 |
2.0713 |
0.0000 |
|
1.9926 |
0.0000 |
0.7137 |
Atom - Atom Distances (Å)
|
C1 |
N2 |
C3 |
H4 |
H5 |
H6 |
C1 |
|
1.2909 |
2.4851 |
1.0743 |
1.0743 |
3.2601 |
N2 |
1.2909 |
|
1.1992 |
2.0361 |
2.0361 |
2.0130 |
C3 |
2.4851 |
1.1992 |
| 3.1422 |
3.1422 |
1.0801 |
H4 |
1.0743 |
2.0361 |
3.1422 |
| 1.8873 |
3.8826 |
H5 |
1.0743 |
2.0361 |
3.1422 |
1.8873 |
| 3.8826 |
H6 |
3.2601 |
2.0130 |
1.0801 |
3.8826 |
3.8826 |
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Maximum atom distance is 3.8826Å
between atoms H4 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
N2 |
C3 |
172.742 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N2 |
C1 |
H4 |
118.544 |
|
N2 |
C1 |
H5 |
118.544 |
N2 |
C3 |
H6 |
123.972 |
|
H4 |
C1 |
H5 |
122.897 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.