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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=
mPW1PW91/6-31G(2df,p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0626 |
0.7866 |
0.0000 |
|
0.7891 |
-0.0071 |
0.0000 |
| N2 |
0.0626 |
-0.5213 |
0.0000 |
|
-0.5138 |
0.1084 |
0.0000 |
| H3 |
-1.0094 |
1.0827 |
0.0000 |
|
0.9893 |
-1.1011 |
0.0000 |
| H4 |
-0.7479 |
-1.1362 |
0.0000 |
|
-1.1978 |
-0.6447 |
0.0000 |
| H5 |
0.9435 |
-1.0172 |
0.0000 |
|
-0.9298 |
1.0297 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
H3 |
H4 |
H5 |
| C1 |
|
1.3080 |
1.1122 |
2.0867 |
2.0074 |
| N2 |
1.3080 |
| 1.9293 |
1.0174 |
1.0109 |
| H3 |
1.1122 |
1.9293 |
| 2.2342 |
2.8677 |
| H4 |
2.0867 |
1.0174 |
2.2342 |
| 1.6957 |
| H5 |
2.0074 |
1.0109 |
2.8677 |
1.6957 |
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Maximum atom distance is 2.8677Å
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 |
127.182 |
|
C1 |
N2 |
H5 |
119.373 |
|
N2 |
C1 |
H3 |
105.440 |
|
H4 |
N2 |
H5 |
113.444 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.