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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
MP2/6-31G**
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-1.0412 |
-0.6180 |
0.0000 |
|
1.1951 |
0.1942 |
0.0000 |
C2 |
0.0000 |
0.4552 |
0.0000 |
|
-0.1665 |
-0.4236 |
0.0000 |
N3 |
1.2488 |
0.1602 |
0.0000 |
|
-1.2209 |
0.3078 |
0.0000 |
H4 |
-0.5585 |
-1.5915 |
0.0000 |
|
1.1021 |
1.2769 |
0.0000 |
H5 |
-1.6813 |
-0.5289 |
0.8784 |
|
1.7583 |
-0.1229 |
0.8784 |
H6 |
-1.6813 |
-0.5289 |
-0.8784 |
|
1.7583 |
-0.1229 |
-0.8784 |
H7 |
-0.3738 |
1.4841 |
0.0000 |
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-0.1951 |
-1.5180 |
0.0000 |
H8 |
1.8004 |
1.0208 |
0.0000 |
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-2.0490 |
-0.2914 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
N3 |
H4 |
H5 |
H6 |
H7 |
H8 |
C1 |
|
1.4953 |
2.4187 |
1.0866 |
1.0905 |
1.0905 |
2.2055 |
3.2803 |
C2 |
1.4953 |
|
1.2832 |
2.1215 |
2.1370 |
2.1370 |
1.0947 |
1.8871 |
N3 |
2.4187 |
1.2832 |
| 2.5170 |
3.1357 |
3.1357 |
2.0942 |
1.0222 |
H4 |
1.0866 |
2.1215 |
2.5170 |
| 1.7781 |
1.7781 |
3.0812 |
3.5198 |
H5 |
1.0905 |
2.1370 |
3.1357 |
1.7781 |
| 1.7568 |
2.5561 |
3.9109 |
H6 |
1.0905 |
2.1370 |
3.1357 |
1.7781 |
1.7568 |
| 2.5561 |
3.9109 |
H7 |
2.2055 |
1.0947 |
2.0942 |
3.0812 |
2.5561 |
2.5561 |
| 2.2230 |
H8 |
3.2803 |
1.8871 |
1.0222 |
3.5198 |
3.9109 |
3.9109 |
2.2230 |
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Maximum atom distance is 3.9109Å
between atoms H5 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
N3 |
120.843 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H7 |
115.900 |
|
C2 |
C1 |
H4 |
109.493 |
C2 |
C1 |
H5 |
110.493 |
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C2 |
C1 |
H6 |
110.493 |
C2 |
N3 |
H8 |
109.361 |
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N3 |
C2 |
H7 |
123.256 |
H4 |
C1 |
H5 |
109.507 |
|
H4 |
C1 |
H6 |
109.507 |
H5 |
C1 |
H6 |
107.315 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.