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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
mPW1PW91/3-21G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.2594 |
-0.1922 |
-0.0002 |
|
-1.2588 |
0.1951 |
0.0192 |
| C2 |
0.0673 |
0.4198 |
-0.0000 |
|
-0.0682 |
-0.4196 |
0.0051 |
| N3 |
-1.1757 |
-0.1708 |
0.0001 |
|
1.1759 |
0.1681 |
-0.0213 |
| H4 |
1.3536 |
-1.2724 |
-0.0004 |
|
-1.3507 |
1.2755 |
0.0103 |
| H5 |
2.1717 |
0.3870 |
0.0005 |
|
-2.1722 |
-0.3820 |
0.0406 |
| H6 |
0.0286 |
1.5058 |
0.0005 |
|
-0.0318 |
-1.5057 |
0.0152 |
| H7 |
-1.2694 |
-1.1754 |
0.0009 |
|
1.2717 |
1.1725 |
-0.0315 |
| H8 |
-2.0149 |
0.3850 |
-0.0011 |
|
2.0138 |
-0.3896 |
-0.0313 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
H4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.3400 |
2.4351 |
1.0843 |
1.0807 |
2.0972 |
2.7132 |
3.3248 |
| C2 |
1.3400 |
|
1.3762 |
2.1256 |
2.1047 |
1.0867 |
2.0812 |
2.0826 |
| N3 |
2.4351 |
1.3762 |
| 2.7588 |
3.3936 |
2.0643 |
1.0090 |
1.0066 |
| H4 |
1.0843 |
2.1256 |
2.7588 |
| 1.8502 |
3.0781 |
2.6248 |
3.7543 |
| H5 |
1.0807 |
2.1047 |
3.3936 |
1.8502 |
| 2.4176 |
3.7792 |
4.1867 |
| H6 |
2.0972 |
1.0867 |
2.0643 |
3.0781 |
2.4176 |
| 2.9789 |
2.3307 |
| H7 |
2.7132 |
2.0812 |
1.0090 |
2.6248 |
3.7792 |
2.9789 |
| 1.7294 |
| H8 |
3.3248 |
2.0826 |
1.0066 |
3.7543 |
4.1867 |
2.3307 |
1.7294 |
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Maximum atom distance is 4.1867Å
between atoms H5 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N3 |
127.409 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
119.220 |
|
C2 |
C1 |
H4 |
122.165 |
|
C2 |
C1 |
H5 |
120.411 |
|
C2 |
N3 |
H7 |
120.744 |
|
C2 |
N3 |
H8 |
121.072 |
|
N3 |
C2 |
H6 |
113.372 |
|
H4 |
C1 |
H5 |
117.424 |
|
H7 |
N3 |
H8 |
118.184 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.