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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 CHNH2 (aminomethylene)
1A' CS
1910171554
InChI=1S/CH3N/c1-2/h1H,2H2 INChIKey=
CCD/aug-cc-pVTZ
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0630 |
0.7861 |
0.0000 |
|
0.7886 |
-0.0061 |
0.0000 |
N2 |
0.0630 |
-0.5245 |
0.0000 |
|
-0.5169 |
0.1088 |
0.0000 |
H3 |
-1.0001 |
1.0888 |
0.0000 |
|
0.9970 |
-1.0917 |
0.0000 |
H4 |
-0.7591 |
-1.1144 |
0.0000 |
|
-1.1766 |
-0.6585 |
0.0000 |
H5 |
0.9400 |
-1.0196 |
0.0000 |
|
-0.9332 |
1.0258 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
N2 |
H3 |
H4 |
H5 |
C1 |
|
1.3106 |
1.1054 |
2.0707 |
2.0074 |
N2 |
1.3106 |
| 1.9321 |
1.0119 |
1.0071 |
H3 |
1.1054 |
1.9321 |
| 2.2163 |
2.8652 |
H4 |
2.0707 |
1.0119 |
2.2163 |
| 1.7018 |
H5 |
2.0074 |
1.0071 |
2.8652 |
1.7018 |
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Maximum atom distance is 2.8652Å
between atoms H3 and H5.
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 |
C1 |
N2 |
H4 |
125.658 |
|
C1 |
N2 |
H5 |
119.445 |
N2 |
C1 |
H3 |
105.895 |
|
H4 |
N2 |
H5 |
114.897 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.