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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=
B3LYPultrafine/6-311+G(3df,2p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0625 |
0.7839 |
0.0000 |
|
0.7864 |
-0.0060 |
0.0000 |
| N2 |
0.0625 |
-0.5222 |
0.0000 |
|
-0.5148 |
0.1077 |
0.0000 |
| H3 |
-0.9956 |
1.1019 |
0.0000 |
|
1.0111 |
-1.0878 |
0.0000 |
| H4 |
-0.7589 |
-1.1266 |
0.0000 |
|
-1.1884 |
-0.6579 |
0.0000 |
| H5 |
0.9417 |
-1.0233 |
0.0000 |
|
-0.9375 |
1.0272 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
H3 |
H4 |
H5 |
| C1 |
|
1.3061 |
1.1049 |
2.0796 |
2.0098 |
| N2 |
1.3061 |
| 1.9384 |
1.0198 |
1.0120 |
| H3 |
1.1049 |
1.9384 |
| 2.2411 |
2.8758 |
| H4 |
2.0796 |
1.0198 |
2.2411 |
| 1.7037 |
| H5 |
2.0098 |
1.0120 |
2.8758 |
1.7037 |
|
Maximum atom distance is 2.8758Å
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 |
126.347 |
|
C1 |
N2 |
H5 |
119.682 |
|
N2 |
C1 |
H3 |
106.727 |
|
H4 |
N2 |
H5 |
113.971 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.