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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
B3LYP/6-311G**
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.2514 |
-0.1958 |
0.0162 |
|
-1.2502 |
0.2001 |
0.0408 |
| C2 |
0.0689 |
0.4268 |
-0.0011 |
|
-0.0701 |
-0.4265 |
0.0072 |
| N3 |
-1.1865 |
-0.1681 |
-0.0851 |
|
1.1848 |
0.1629 |
-0.1140 |
| H4 |
1.3326 |
-1.2780 |
0.0232 |
|
-1.3280 |
1.2825 |
0.0324 |
| H5 |
2.1701 |
0.3736 |
0.0008 |
|
-2.1706 |
-0.3665 |
0.0546 |
| H6 |
0.0295 |
1.5128 |
-0.0129 |
|
-0.0341 |
-1.5127 |
0.0118 |
| H7 |
-1.2120 |
-1.1550 |
0.1315 |
|
1.2179 |
1.1530 |
0.0863 |
| H8 |
-1.9363 |
0.3379 |
0.3623 |
|
1.9429 |
-0.3384 |
0.3248 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
H4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.3365 |
2.4402 |
1.0852 |
1.0810 |
2.1008 |
2.6461 |
3.2506 |
| C2 |
1.3365 |
|
1.3918 |
2.1222 |
2.1019 |
1.0868 |
2.0397 |
2.0398 |
| N3 |
2.4402 |
1.3918 |
| 2.7549 |
3.4012 |
2.0759 |
1.0107 |
1.0091 |
| H4 |
1.0852 |
2.1222 |
2.7549 |
| 1.8519 |
3.0802 |
2.5498 |
3.6622 |
| H5 |
1.0810 |
2.1019 |
3.4012 |
1.8519 |
| 2.4250 |
3.7138 |
4.1225 |
| H6 |
2.1008 |
1.0868 |
2.0759 |
3.0802 |
2.4250 |
| 2.9460 |
2.3206 |
| H7 |
2.6461 |
2.0397 |
1.0107 |
2.5498 |
3.7138 |
2.9460 |
| 1.6753 |
| H8 |
3.2506 |
2.0398 |
1.0091 |
3.6622 |
4.1225 |
2.3206 |
1.6753 |
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Maximum atom distance is 4.1225Å
between atoms H5 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N3 |
126.853 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
119.851 |
|
C2 |
C1 |
H4 |
122.057 |
|
C2 |
C1 |
H5 |
120.424 |
|
C2 |
N3 |
H7 |
115.285 |
|
C2 |
N3 |
H8 |
115.410 |
|
N3 |
C2 |
H6 |
113.187 |
|
H4 |
C1 |
H5 |
117.505 |
|
H7 |
N3 |
H8 |
112.079 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.