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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=
PBEPBE/6-31G(2df,p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.2103 |
-1.1651 |
0.0000 |
|
0.0299 |
0.2082 |
-1.1651 |
| N2 |
0.0000 |
0.1014 |
0.0000 |
|
0.0000 |
0.0000 |
0.1014 |
| C3 |
-0.3759 |
1.2683 |
0.0000 |
|
-0.0535 |
-0.3721 |
1.2683 |
| H4 |
0.3007 |
-1.6947 |
0.9492 |
|
0.9824 |
0.1626 |
-1.6947 |
| H5 |
0.3007 |
-1.6947 |
-0.9492 |
|
-0.8968 |
0.4327 |
-1.6947 |
| H6 |
0.3923 |
2.0605 |
0.0000 |
|
0.0558 |
0.3883 |
2.0605 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
C3 |
H4 |
H5 |
H6 |
| C1 |
|
1.2838 |
2.5030 |
1.0907 |
1.0907 |
3.2307 |
| N2 |
1.2838 |
|
1.2260 |
2.0536 |
2.0536 |
1.9981 |
| C3 |
2.5030 |
1.2260 |
| 3.1840 |
3.1840 |
1.1035 |
| H4 |
1.0907 |
2.0536 |
3.1840 |
| 1.8985 |
3.8744 |
| H5 |
1.0907 |
2.0536 |
3.1840 |
1.8985 |
| 3.8744 |
| H6 |
3.2307 |
1.9981 |
1.1035 |
3.8744 |
3.8744 |
|
Maximum atom distance is 3.8744Å
between atoms H4 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N2 |
C3 |
171.573 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N2 |
C1 |
H4 |
119.508 |
|
N2 |
C1 |
H5 |
119.508 |
|
N2 |
C3 |
H6 |
118.028 |
|
H4 |
C1 |
H5 |
120.984 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.