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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=
B3LYP/SDD
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0617 |
0.8046 |
0.0000 |
|
0.8070 |
-0.0079 |
0.0000 |
| N2 |
0.0617 |
-0.5389 |
0.0000 |
|
-0.5316 |
0.1079 |
0.0000 |
| H3 |
-1.0132 |
1.1308 |
0.0000 |
|
1.0392 |
-1.1069 |
0.0000 |
| H4 |
-0.7485 |
-1.1691 |
0.0000 |
|
-1.2293 |
-0.6449 |
0.0000 |
| H5 |
0.9596 |
-1.0173 |
0.0000 |
|
-0.9307 |
1.0437 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
H3 |
H4 |
H5 |
| C1 |
|
1.3435 |
1.1233 |
2.1335 |
2.0312 |
| N2 |
1.3435 |
| 1.9858 |
1.0264 |
1.0174 |
| H3 |
1.1233 |
1.9858 |
| 2.3151 |
2.9165 |
| H4 |
2.1335 |
1.0264 |
2.3151 |
| 1.7148 |
| H5 |
2.0312 |
1.0174 |
2.9165 |
1.7148 |
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Maximum atom distance is 2.9165Å
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 |
127.877 |
|
C1 |
N2 |
H5 |
118.050 |
|
N2 |
C1 |
H3 |
106.880 |
|
H4 |
N2 |
H5 |
114.074 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.