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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
MP2/6-31G(2df,p)
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.2473 |
-0.1987 |
0.0175 |
|
-1.2465 |
0.2013 |
0.0373 |
| C2 |
0.0685 |
0.4327 |
-0.0016 |
|
-0.0693 |
-0.4326 |
0.0043 |
| N3 |
-1.1881 |
-0.1680 |
-0.0962 |
|
1.1865 |
0.1646 |
-0.1189 |
| H4 |
1.3159 |
-1.2791 |
0.0248 |
|
-1.3131 |
1.2818 |
0.0341 |
| H5 |
2.1662 |
0.3664 |
0.0033 |
|
-2.1665 |
-0.3621 |
0.0453 |
| H6 |
0.0305 |
1.5171 |
-0.0144 |
|
-0.0334 |
-1.5171 |
0.0026 |
| H7 |
-1.1831 |
-1.1486 |
0.1461 |
|
1.1875 |
1.1478 |
0.1129 |
| H8 |
-1.9081 |
0.3163 |
0.4177 |
|
1.9146 |
-0.3154 |
0.3876 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
H4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.3374 |
2.4382 |
1.0826 |
1.0789 |
2.1037 |
2.6126 |
3.2221 |
| C2 |
1.3374 |
|
1.3960 |
2.1183 |
2.0988 |
1.0851 |
2.0221 |
2.0240 |
| N3 |
2.4382 |
1.3960 |
| 2.7421 |
3.3981 |
2.0811 |
1.0102 |
1.0085 |
| H4 |
1.0826 |
2.1183 |
2.7421 |
| 1.8523 |
3.0778 |
2.5054 |
3.6186 |
| H5 |
1.0789 |
2.0988 |
3.3981 |
1.8523 |
| 2.4261 |
3.6788 |
4.0957 |
| H6 |
2.1037 |
1.0851 |
2.0811 |
3.0778 |
2.4261 |
| 2.9334 |
2.3210 |
| H7 |
2.6126 |
2.0221 |
1.0102 |
2.5054 |
3.6788 |
2.9334 |
| 1.6569 |
| H8 |
3.2221 |
2.0240 |
1.0085 |
3.6186 |
4.0957 |
2.3210 |
1.6569 |
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Maximum atom distance is 4.0957Å
between atoms H5 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N3 |
126.240 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
120.193 |
|
C2 |
C1 |
H4 |
121.815 |
|
C2 |
C1 |
H5 |
120.211 |
|
C2 |
N3 |
H7 |
113.393 |
|
C2 |
N3 |
H8 |
113.673 |
|
N3 |
C2 |
H6 |
113.432 |
|
H4 |
C1 |
H5 |
117.959 |
|
H7 |
N3 |
H8 |
110.329 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.