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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
CID/3-21G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.0462 |
-0.6346 |
0.0000 |
|
1.2105 |
0.1787 |
0.0000 |
| C2 |
0.0000 |
0.4607 |
0.0000 |
|
-0.1788 |
-0.4246 |
0.0000 |
| N3 |
1.2477 |
0.1799 |
0.0000 |
|
-1.2197 |
0.3184 |
0.0000 |
| H4 |
-0.5368 |
-1.5991 |
0.0000 |
|
1.1154 |
1.2654 |
0.0000 |
| H5 |
-1.6845 |
-0.5570 |
0.8862 |
|
1.7686 |
-0.1405 |
0.8862 |
| H6 |
-1.6845 |
-0.5570 |
-0.8862 |
|
1.7686 |
-0.1405 |
-0.8862 |
| H7 |
-0.3998 |
1.4800 |
0.0000 |
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-0.2060 |
-1.5192 |
0.0000 |
| H8 |
1.8493 |
1.0167 |
0.0000 |
|
-2.0989 |
-0.2193 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
H4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5147 |
2.4342 |
1.0908 |
1.0949 |
1.0949 |
2.2112 |
3.3333 |
| C2 |
1.5147 |
|
1.2789 |
2.1286 |
2.1584 |
2.1584 |
1.0949 |
1.9311 |
| N3 |
2.4342 |
1.2789 |
| 2.5197 |
3.1506 |
3.1506 |
2.0986 |
1.0306 |
| H4 |
1.0908 |
2.1286 |
2.5197 |
| 1.7857 |
1.7857 |
3.0822 |
3.5406 |
| H5 |
1.0949 |
2.1584 |
3.1506 |
1.7857 |
| 1.7725 |
2.5662 |
3.9686 |
| H6 |
1.0949 |
2.1584 |
3.1506 |
1.7857 |
1.7725 |
| 2.5662 |
3.9686 |
| H7 |
2.2112 |
1.0949 |
2.0986 |
3.0822 |
2.5662 |
2.5662 |
| 2.2963 |
| H8 |
3.3333 |
1.9311 |
1.0306 |
3.5406 |
3.9686 |
3.9686 |
2.2963 |
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Maximum atom distance is 3.9686Å
between atoms H5 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N3 |
121.006 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
114.897 |
|
C2 |
C1 |
H4 |
108.468 |
|
C2 |
C1 |
H5 |
110.573 |
|
C2 |
C1 |
H6 |
110.573 |
|
C2 |
N3 |
H8 |
113.033 |
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N3 |
C2 |
H7 |
124.097 |
|
H4 |
C1 |
H5 |
109.568 |
|
H4 |
C1 |
H6 |
109.568 |
|
H5 |
C1 |
H6 |
108.079 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.