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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 CH3CHNH (ethanimine)
1A' CS NH up
1910171554
InChI=1S/C2H5N/c1-2-3/h2-3H,1H3 INChIKey=MPAYEWNVIPXRDP-UHFFFAOYSA-N
B3LYP/CEP-121G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.0607 |
-0.6213 |
0.0000 |
|
1.2190 |
0.1586 |
0.0000 |
| C2 |
0.0000 |
0.4603 |
0.0000 |
|
-0.1795 |
-0.4239 |
0.0000 |
| N3 |
1.2661 |
0.1614 |
0.0000 |
|
-1.2288 |
0.3450 |
0.0000 |
| H4 |
-0.5851 |
-1.6062 |
0.0000 |
|
1.1650 |
1.2510 |
0.0000 |
| H5 |
-1.7075 |
-0.5281 |
0.8848 |
|
1.7783 |
-0.1794 |
0.8848 |
| H6 |
-1.7075 |
-0.5281 |
-0.8848 |
|
1.7783 |
-0.1794 |
-0.8848 |
| H7 |
-0.3718 |
1.4998 |
0.0000 |
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-0.2424 |
-1.5260 |
0.0000 |
| H8 |
1.8735 |
0.9985 |
0.0000 |
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-2.1146 |
-0.1890 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
H4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5149 |
2.4549 |
1.0938 |
1.0999 |
1.0999 |
2.2301 |
3.3516 |
| C2 |
1.5149 |
|
1.3009 |
2.1478 |
2.1623 |
2.1623 |
1.1039 |
1.9493 |
| N3 |
2.4549 |
1.3009 |
| 2.5596 |
3.1781 |
3.1781 |
2.1151 |
1.0342 |
| H4 |
1.0938 |
2.1478 |
2.5596 |
| 1.7902 |
1.7902 |
3.1133 |
3.5818 |
| H5 |
1.0999 |
2.1623 |
3.1781 |
1.7902 |
| 1.7696 |
2.5845 |
3.9921 |
| H6 |
1.0999 |
2.1623 |
3.1781 |
1.7902 |
1.7696 |
| 2.5845 |
3.9921 |
| H7 |
2.2301 |
1.1039 |
2.1151 |
3.1133 |
2.5845 |
2.5845 |
| 2.3006 |
| H8 |
3.3516 |
1.9493 |
1.0342 |
3.5818 |
3.9921 |
3.9921 |
2.3006 |
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Maximum atom distance is 3.9921Å
between atoms H5 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N3 |
121.158 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
115.879 |
|
C2 |
C1 |
H4 |
109.783 |
|
C2 |
C1 |
H5 |
110.565 |
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C2 |
C1 |
H6 |
110.565 |
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C2 |
N3 |
H8 |
112.686 |
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N3 |
C2 |
H7 |
122.963 |
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H4 |
C1 |
H5 |
109.387 |
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H4 |
C1 |
H6 |
109.387 |
|
H5 |
C1 |
H6 |
107.106 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.