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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 down
1910171554
InChI=1S/C2H5N/c1-2-3/h2-3H,1H3 INChIKey=MPAYEWNVIPXRDP-UHFFFAOYSA-N
PBEPBEultrafine/6-31G*
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-1.0280 |
-0.6239 |
0.0000 |
|
-1.1921 |
-0.1578 |
0.0000 |
C2 |
0.0000 |
0.4792 |
0.0000 |
|
0.1927 |
0.4387 |
0.0000 |
N3 |
1.2791 |
0.3840 |
0.0000 |
|
1.3255 |
-0.1628 |
0.0000 |
H4 |
-0.5539 |
-1.6203 |
0.0000 |
|
-1.1587 |
-1.2608 |
0.0000 |
H5 |
-1.6844 |
-0.5429 |
0.8862 |
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-1.7605 |
0.1804 |
0.8862 |
H6 |
-1.6844 |
-0.5429 |
-0.8862 |
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-1.7605 |
0.1804 |
-0.8862 |
H7 |
-0.4103 |
1.5063 |
0.0000 |
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0.2301 |
1.5441 |
0.0000 |
H8 |
1.5471 |
-0.6196 |
0.0000 |
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1.1673 |
-1.1894 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
N3 |
H4 |
H5 |
H6 |
H7 |
H8 |
C1 |
|
1.5078 |
2.5176 |
1.1034 |
1.1058 |
1.1058 |
2.2180 |
2.5751 |
C2 |
1.5078 |
|
1.2826 |
2.1713 |
2.1604 |
2.1604 |
1.1060 |
1.8976 |
N3 |
2.5176 |
1.2826 |
| 2.7161 |
3.2290 |
3.2290 |
2.0282 |
1.0387 |
H4 |
1.1034 |
2.1713 |
2.7161 |
| 1.7956 |
1.7956 |
3.1299 |
2.3272 |
H5 |
1.1058 |
2.1604 |
3.2290 |
1.7956 |
| 1.7724 |
2.5705 |
3.3517 |
H6 |
1.1058 |
2.1604 |
3.2290 |
1.7956 |
1.7724 |
| 2.5705 |
3.3517 |
H7 |
2.2180 |
1.1060 |
2.0282 |
3.1299 |
2.5705 |
2.5705 |
| 2.8898 |
H8 |
2.5751 |
1.8976 |
1.0387 |
2.3272 |
3.3517 |
3.3517 |
2.8898 |
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Maximum atom distance is 3.3517Å
between atoms H5 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
N3 |
128.724 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H7 |
115.245 |
|
C2 |
C1 |
H4 |
111.574 |
C2 |
C1 |
H5 |
110.553 |
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C2 |
C1 |
H6 |
110.553 |
C2 |
N3 |
H8 |
109.211 |
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N3 |
C2 |
H7 |
116.032 |
H4 |
C1 |
H5 |
108.739 |
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H4 |
C1 |
H6 |
108.739 |
H5 |
C1 |
H6 |
106.526 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.