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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 |
-1.0509 |
-0.6223 |
0.0000 |
|
1.2022 |
0.2153 |
0.0000 |
C2 |
0.0000 |
0.4605 |
0.0000 |
|
-0.1611 |
-0.4314 |
0.0000 |
N3 |
1.2586 |
0.1580 |
0.0000 |
|
-1.2343 |
0.2923 |
0.0000 |
H4 |
-0.5639 |
-1.5997 |
0.0000 |
|
1.0879 |
1.3014 |
0.0000 |
H5 |
-1.6930 |
-0.5302 |
0.8836 |
|
1.7715 |
-0.0956 |
0.8836 |
H6 |
-1.6930 |
-0.5302 |
-0.8836 |
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1.7715 |
-0.0956 |
-0.8836 |
H7 |
-0.3650 |
1.4986 |
0.0000 |
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-0.1823 |
-1.5316 |
0.0000 |
H8 |
1.8102 |
1.0263 |
0.0000 |
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-2.0548 |
-0.3282 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
N3 |
H4 |
H5 |
H6 |
H7 |
H8 |
C1 |
|
1.5089 |
2.4378 |
1.0921 |
1.0962 |
1.0962 |
2.2290 |
3.3021 |
C2 |
1.5089 |
|
1.2945 |
2.1360 |
2.1514 |
2.1514 |
1.1004 |
1.8965 |
N3 |
2.4378 |
1.2945 |
| 2.5320 |
3.1570 |
3.1570 |
2.1056 |
1.0287 |
H4 |
1.0921 |
2.1360 |
2.5320 |
| 1.7887 |
1.7887 |
3.1047 |
3.5401 |
H5 |
1.0962 |
2.1514 |
3.1570 |
1.7887 |
| 1.7673 |
2.5808 |
3.9339 |
H6 |
1.0962 |
2.1514 |
3.1570 |
1.7887 |
1.7673 |
| 2.5808 |
3.9339 |
H7 |
2.2290 |
1.1004 |
2.1056 |
3.1047 |
2.5808 |
2.5808 |
| 2.2259 |
H8 |
3.3021 |
1.8965 |
1.0287 |
3.5401 |
3.9339 |
3.9339 |
2.2259 |
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Maximum atom distance is 3.9339Å
between atoms H5 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
N3 |
120.627 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H7 |
116.482 |
|
C2 |
C1 |
H4 |
109.372 |
C2 |
C1 |
H5 |
110.346 |
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C2 |
C1 |
H6 |
110.346 |
C2 |
N3 |
H8 |
108.907 |
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N3 |
C2 |
H7 |
122.891 |
H4 |
C1 |
H5 |
109.657 |
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H4 |
C1 |
H6 |
109.657 |
H5 |
C1 |
H6 |
107.437 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.