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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
mPW1PW91/6-31G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.0300 |
-0.6325 |
0.0000 |
|
1.1926 |
0.1967 |
0.0000 |
| C2 |
0.0000 |
0.4493 |
0.0000 |
|
-0.1697 |
-0.4161 |
0.0000 |
| N3 |
1.2412 |
0.1828 |
0.0000 |
|
-1.2183 |
0.2995 |
0.0000 |
| H4 |
-0.5453 |
-1.6089 |
0.0000 |
|
1.1125 |
1.2838 |
0.0000 |
| H5 |
-1.6770 |
-0.5465 |
0.8791 |
|
1.7592 |
-0.1273 |
0.8791 |
| H6 |
-1.6770 |
-0.5465 |
-0.8791 |
|
1.7592 |
-0.1273 |
-0.8791 |
| H7 |
-0.3959 |
1.4758 |
0.0000 |
|
-0.1908 |
-1.5161 |
0.0000 |
| H8 |
1.7869 |
1.0458 |
0.0000 |
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-2.0495 |
-0.2935 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
H4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.4938 |
2.4131 |
1.0901 |
1.0949 |
1.0949 |
2.2016 |
3.2790 |
| C2 |
1.4938 |
|
1.2695 |
2.1293 |
2.1394 |
2.1394 |
1.1002 |
1.8838 |
| N3 |
2.4131 |
1.2695 |
| 2.5301 |
3.1338 |
3.1338 |
2.0862 |
1.0210 |
| H4 |
1.0901 |
2.1293 |
2.5301 |
| 1.7839 |
1.7839 |
3.0884 |
3.5336 |
| H5 |
1.0949 |
2.1394 |
3.1338 |
1.7839 |
| 1.7583 |
2.5503 |
3.9124 |
| H6 |
1.0949 |
2.1394 |
3.1338 |
1.7839 |
1.7583 |
| 2.5503 |
3.9124 |
| H7 |
2.2016 |
1.1002 |
2.0862 |
3.0884 |
2.5503 |
2.5503 |
| 2.2248 |
| H8 |
3.2790 |
1.8838 |
1.0210 |
3.5336 |
3.9124 |
3.9124 |
2.2248 |
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Maximum atom distance is 3.9124Å
between atoms H5 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N3 |
121.474 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
115.314 |
|
C2 |
C1 |
H4 |
110.002 |
|
C2 |
C1 |
H5 |
110.522 |
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C2 |
C1 |
H6 |
110.522 |
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C2 |
N3 |
H8 |
110.186 |
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N3 |
C2 |
H7 |
123.211 |
|
H4 |
C1 |
H5 |
109.457 |
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H4 |
C1 |
H6 |
109.457 |
|
H5 |
C1 |
H6 |
106.822 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.