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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/CEP-121G
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-1.0789 |
-0.6093 |
0.0000 |
|
1.2280 |
0.1648 |
0.0000 |
C2 |
0.0000 |
0.4716 |
0.0000 |
|
-0.1752 |
-0.4379 |
0.0000 |
N3 |
1.2806 |
0.1366 |
0.0000 |
|
-1.2397 |
0.3489 |
0.0000 |
H4 |
-0.5960 |
-1.5972 |
0.0000 |
|
1.1467 |
1.2614 |
0.0000 |
H5 |
-1.7234 |
-0.5153 |
0.8913 |
|
1.7915 |
-0.1619 |
0.8913 |
H6 |
-1.7234 |
-0.5153 |
-0.8913 |
|
1.7915 |
-0.1619 |
-0.8913 |
H7 |
-0.3441 |
1.5227 |
0.0000 |
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-0.2463 |
-1.5416 |
0.0000 |
H8 |
1.8962 |
0.9746 |
0.0000 |
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-2.1226 |
-0.2003 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
N3 |
H4 |
H5 |
H6 |
H7 |
H8 |
C1 |
|
1.5272 |
2.4745 |
1.0996 |
1.1040 |
1.1040 |
2.2551 |
3.3704 |
C2 |
1.5272 |
|
1.3236 |
2.1529 |
2.1768 |
2.1768 |
1.1060 |
1.9618 |
N3 |
2.4745 |
1.3236 |
| 2.5549 |
3.2005 |
3.2005 |
2.1356 |
1.0398 |
H4 |
1.0996 |
2.1529 |
2.5549 |
| 1.7989 |
1.7989 |
3.1300 |
3.5812 |
H5 |
1.1040 |
2.1768 |
3.2005 |
1.7989 |
| 1.7827 |
2.6173 |
4.0144 |
H6 |
1.1040 |
2.1768 |
3.2005 |
1.7989 |
1.7827 |
| 2.6173 |
4.0144 |
H7 |
2.2551 |
1.1060 |
2.1356 |
3.1300 |
2.6173 |
2.6173 |
| 2.3064 |
H8 |
3.3704 |
1.9618 |
1.0398 |
3.5812 |
4.0144 |
4.0144 |
2.3064 |
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Maximum atom distance is 4.0144Å
between atoms H5 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
N3 |
120.287 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H7 |
116.926 |
|
C2 |
C1 |
H4 |
109.003 |
C2 |
C1 |
H5 |
110.620 |
|
C2 |
C1 |
H6 |
110.620 |
C2 |
N3 |
H8 |
111.645 |
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N3 |
C2 |
H7 |
122.788 |
H4 |
C1 |
H5 |
109.445 |
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H4 |
C1 |
H6 |
109.445 |
H5 |
C1 |
H6 |
107.685 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.