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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 CH2CHNH2 (aminoethene)
1A C1
1910171554
InChI=1S/C2H5N/c1-2-3/h2H,1,3H2 INChIKey=UYMKPFRHYYNDTL-UHFFFAOYSA-N
MP2=FULL/STO-3G
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.2594 |
-0.2117 |
0.0173 |
|
-1.2585 |
0.2144 |
0.0381 |
| C2 |
0.0872 |
0.4580 |
-0.0016 |
|
-0.0880 |
-0.4578 |
0.0048 |
| N3 |
-1.2353 |
-0.1678 |
-0.1300 |
|
1.2330 |
0.1640 |
-0.1543 |
| H4 |
1.2933 |
-1.3082 |
0.0262 |
|
-1.2903 |
1.3110 |
0.0364 |
| H5 |
2.2151 |
0.3234 |
0.0172 |
|
-2.2150 |
-0.3188 |
0.0611 |
| H6 |
0.0593 |
1.5600 |
-0.0183 |
|
-0.0624 |
-1.5600 |
-0.0011 |
| H7 |
-1.1374 |
-1.1638 |
0.2036 |
|
1.1431 |
1.1635 |
0.1707 |
| H8 |
-1.8627 |
0.2855 |
0.5870 |
|
1.8726 |
-0.2832 |
0.5557 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
H4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.3502 |
2.4994 |
1.0971 |
1.0953 |
2.1402 |
2.5857 |
3.2123 |
| C2 |
1.3502 |
|
1.4687 |
2.1390 |
2.1323 |
1.1025 |
2.0425 |
2.0440 |
| N3 |
2.4994 |
1.4687 |
| 2.7782 |
3.4883 |
2.1619 |
1.0548 |
1.0551 |
| H4 |
1.0971 |
2.1390 |
2.7782 |
| 1.8740 |
3.1228 |
2.4415 |
3.5797 |
| H5 |
1.0953 |
2.1323 |
3.4883 |
1.8740 |
| 2.4856 |
3.6723 |
4.1175 |
| H6 |
2.1402 |
1.1025 |
2.1619 |
3.1228 |
2.4856 |
| 2.9834 |
2.3843 |
| H7 |
2.5857 |
2.0425 |
1.0548 |
2.4415 |
3.6723 |
2.9834 |
| 1.6653 |
| H8 |
3.2123 |
2.0440 |
1.0551 |
3.5797 |
4.1175 |
2.3843 |
1.6653 |
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Maximum atom distance is 4.1175Å
between atoms H5 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N3 |
124.860 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
121.197 |
|
C2 |
C1 |
H4 |
121.517 |
|
C2 |
C1 |
H5 |
121.012 |
|
C2 |
N3 |
H7 |
106.928 |
|
C2 |
N3 |
H8 |
107.031 |
|
N3 |
C2 |
H6 |
113.695 |
|
H4 |
C1 |
H5 |
117.469 |
|
H7 |
N3 |
H8 |
104.237 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.