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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=
PBE1PBE/aug-cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0632 |
0.7868 |
0.0000 |
|
0.7778 |
0.1345 |
0.0000 |
| N2 |
0.0632 |
-0.5240 |
0.0000 |
|
-0.5275 |
0.0153 |
0.0000 |
| H3 |
-1.0090 |
1.0975 |
0.0000 |
|
1.1847 |
-0.9051 |
0.0000 |
| H4 |
-0.7595 |
-1.1295 |
0.0000 |
|
-1.0557 |
-0.8590 |
0.0000 |
| H5 |
0.9473 |
-1.0212 |
0.0000 |
|
-1.1032 |
0.8505 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
H3 |
H4 |
H5 |
| C1 |
|
1.3108 |
1.1163 |
2.0854 |
2.0127 |
| N2 |
1.3108 |
| 1.9439 |
1.0214 |
1.0144 |
| H3 |
1.1163 |
1.9439 |
| 2.2409 |
2.8838 |
| H4 |
2.0854 |
1.0214 |
2.2409 |
| 1.7102 |
| H5 |
2.0127 |
1.0144 |
2.8838 |
1.7102 |
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Maximum atom distance is 2.8838Å
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 |
126.354 |
|
C1 |
N2 |
H5 |
119.354 |
|
N2 |
C1 |
H3 |
106.159 |
|
H4 |
N2 |
H5 |
114.291 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.