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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
BLYP/6-31G*
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-1.0422 |
-0.6433 |
0.0000 |
|
1.2073 |
0.2062 |
0.0000 |
C2 |
0.0000 |
0.4533 |
0.0000 |
|
-0.1697 |
-0.4203 |
0.0000 |
N3 |
1.2560 |
0.1919 |
0.0000 |
|
-1.2365 |
0.2923 |
0.0000 |
H4 |
-0.5542 |
-1.6288 |
0.0000 |
|
1.1237 |
1.3028 |
0.0000 |
H5 |
-1.6955 |
-0.5581 |
0.8869 |
|
1.7812 |
-0.1173 |
0.8869 |
H6 |
-1.6955 |
-0.5581 |
-0.8869 |
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1.7812 |
-0.1173 |
-0.8869 |
H7 |
-0.4133 |
1.4850 |
0.0000 |
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-0.1728 |
-1.5317 |
0.0000 |
H8 |
1.8199 |
1.0567 |
0.0000 |
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-2.0832 |
-0.2984 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
N3 |
H4 |
H5 |
H6 |
H7 |
H8 |
C1 |
|
1.5128 |
2.4453 |
1.0997 |
1.1048 |
1.1048 |
2.2193 |
3.3290 |
C2 |
1.5128 |
|
1.2829 |
2.1545 |
2.1643 |
2.1643 |
1.1114 |
1.9174 |
N3 |
2.4453 |
1.2829 |
| 2.5674 |
3.1719 |
3.1719 |
2.1115 |
1.0324 |
H4 |
1.0997 |
2.1545 |
2.5674 |
| 1.7988 |
1.7988 |
3.1169 |
3.5844 |
H5 |
1.1048 |
2.1643 |
3.1719 |
1.7988 |
| 1.7737 |
2.5700 |
3.9690 |
H6 |
1.1048 |
2.1643 |
3.1719 |
1.7988 |
1.7737 |
| 2.5700 |
3.9690 |
H7 |
2.2193 |
1.1114 |
2.1115 |
3.1169 |
2.5700 |
2.5700 |
| 2.2739 |
H8 |
3.3290 |
1.9174 |
1.0324 |
3.5844 |
3.9690 |
3.9690 |
2.2739 |
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Maximum atom distance is 3.9690Å
between atoms H5 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
N3 |
121.792 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H7 |
114.626 |
|
C2 |
C1 |
H4 |
110.107 |
C2 |
C1 |
H5 |
110.580 |
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C2 |
C1 |
H6 |
110.580 |
C2 |
N3 |
H8 |
111.355 |
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N3 |
C2 |
H7 |
123.582 |
H4 |
C1 |
H5 |
109.361 |
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H4 |
C1 |
H6 |
109.361 |
H5 |
C1 |
H6 |
106.785 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.