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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
B1B95/cc-pVTZ
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-1.0265 |
-0.6319 |
0.0000 |
|
1.1910 |
0.1861 |
0.0000 |
C2 |
0.0000 |
0.4457 |
0.0000 |
|
-0.1723 |
-0.4111 |
0.0000 |
N3 |
1.2362 |
0.1852 |
0.0000 |
|
-1.2117 |
0.3069 |
0.0000 |
H4 |
-0.5466 |
-1.6064 |
0.0000 |
|
1.1250 |
1.2704 |
0.0000 |
H5 |
-1.6715 |
-0.5431 |
0.8756 |
|
1.7515 |
-0.1451 |
0.8756 |
H6 |
-1.6715 |
-0.5431 |
-0.8756 |
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1.7515 |
-0.1451 |
-0.8756 |
H7 |
-0.3889 |
1.4706 |
0.0000 |
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-0.2096 |
-1.5066 |
0.0000 |
H8 |
1.7842 |
1.0429 |
0.0000 |
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-2.0486 |
-0.2723 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
N3 |
H4 |
H5 |
H6 |
H7 |
H8 |
C1 |
|
1.4883 |
2.4057 |
1.0862 |
1.0912 |
1.0912 |
2.1971 |
3.2718 |
C2 |
1.4883 |
|
1.2633 |
2.1237 |
2.1303 |
2.1303 |
1.0962 |
1.8815 |
N3 |
2.4057 |
1.2633 |
| 2.5275 |
3.1227 |
3.1227 |
2.0720 |
1.0178 |
H4 |
1.0862 |
2.1237 |
2.5275 |
| 1.7784 |
1.7784 |
3.0811 |
3.5287 |
H5 |
1.0912 |
2.1303 |
3.1227 |
1.7784 |
| 1.7513 |
2.5429 |
3.9017 |
H6 |
1.0912 |
2.1303 |
3.1227 |
1.7784 |
1.7513 |
| 2.5429 |
3.9017 |
H7 |
2.1971 |
1.0962 |
2.0720 |
3.0811 |
2.5429 |
2.5429 |
| 2.2148 |
H8 |
3.2718 |
1.8815 |
1.0178 |
3.5287 |
3.9017 |
3.9017 |
2.2148 |
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Maximum atom distance is 3.9017Å
between atoms H5 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
N3 |
121.705 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H7 |
115.612 |
|
C2 |
C1 |
H4 |
110.177 |
C2 |
C1 |
H5 |
110.408 |
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C2 |
C1 |
H6 |
110.408 |
C2 |
N3 |
H8 |
110.675 |
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N3 |
C2 |
H7 |
122.682 |
H4 |
C1 |
H5 |
109.524 |
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H4 |
C1 |
H6 |
109.524 |
H5 |
C1 |
H6 |
106.735 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.