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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/3-21G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.2626 |
-0.1927 |
0.0000 |
|
1.2628 |
0.1898 |
-0.0233 |
| C2 |
-0.0692 |
0.4211 |
-0.0000 |
|
0.0683 |
-0.4213 |
0.0029 |
| N3 |
1.1796 |
-0.1710 |
-0.0001 |
|
-1.1790 |
0.1737 |
0.0183 |
| H4 |
-1.3561 |
-1.2738 |
0.0000 |
|
1.3587 |
1.2706 |
-0.0353 |
| H5 |
-2.1773 |
0.3840 |
-0.0000 |
|
2.1762 |
-0.3890 |
-0.0333 |
| H6 |
-0.0287 |
1.5077 |
-0.0000 |
|
0.0255 |
-1.5077 |
0.0140 |
| H7 |
1.2755 |
-1.1779 |
0.0001 |
|
-1.2728 |
1.1808 |
0.0104 |
| H8 |
2.0205 |
0.3866 |
0.0003 |
|
-2.0210 |
-0.3819 |
0.0384 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
H4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.3420 |
2.4422 |
1.0851 |
1.0814 |
2.1009 |
2.7225 |
3.3338 |
| C2 |
1.3420 |
|
1.3821 |
2.1281 |
2.1084 |
1.0873 |
2.0893 |
2.0900 |
| N3 |
2.4422 |
1.3821 |
| 2.7651 |
3.4025 |
2.0683 |
1.0114 |
1.0090 |
| H4 |
1.0851 |
2.1281 |
2.7651 |
| 1.8500 |
3.0820 |
2.6334 |
3.7628 |
| H5 |
1.0814 |
2.1084 |
3.4025 |
1.8500 |
| 2.4247 |
3.7896 |
4.1978 |
| H6 |
2.1009 |
1.0873 |
2.0683 |
3.0820 |
2.4247 |
| 2.9855 |
2.3358 |
| H7 |
2.7225 |
2.0893 |
1.0114 |
2.6334 |
3.7896 |
2.9855 |
| 1.7328 |
| H8 |
3.3338 |
2.0900 |
1.0090 |
3.7628 |
4.1978 |
2.3358 |
1.7328 |
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Maximum atom distance is 4.1978Å
between atoms H5 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N3 |
127.411 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
119.357 |
|
C2 |
C1 |
H4 |
122.169 |
|
C2 |
C1 |
H5 |
120.547 |
|
C2 |
N3 |
H7 |
120.809 |
|
C2 |
N3 |
H8 |
121.084 |
|
N3 |
C2 |
H6 |
113.232 |
|
H4 |
C1 |
H5 |
117.284 |
|
H7 |
N3 |
H8 |
118.107 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.