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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 H2CCNH (Ethenimine)
1A' CS
1910171554
InChI=1S/C2H3N/c1-2-3/h3H,1H2 INChIKey=ZUKSLMGYYPZZJD-UHFFFAOYSA-N
QCISD/cc-pVDZ
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0400 |
-1.2672 |
0.0000 |
|
0.0101 |
0.0387 |
-1.2672 |
C2 |
0.0000 |
0.0610 |
0.0000 |
|
0.0000 |
0.0000 |
0.0610 |
N3 |
-0.1583 |
1.2944 |
0.0000 |
|
-0.0399 |
-0.1532 |
1.2944 |
H4 |
0.0650 |
-1.8130 |
0.9467 |
|
0.9325 |
-0.1759 |
-1.8130 |
H5 |
0.0650 |
-1.8130 |
-0.9467 |
|
-0.8997 |
0.3017 |
-1.8130 |
H6 |
0.7376 |
1.8025 |
0.0000 |
|
0.1860 |
0.7137 |
1.8025 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
N3 |
H4 |
H5 |
H6 |
C1 |
|
1.3288 |
2.5692 |
1.0931 |
1.0931 |
3.1480 |
C2 |
1.3288 |
|
1.2435 |
2.1006 |
2.1006 |
1.8913 |
N3 |
2.5692 |
1.2435 |
| 3.2561 |
3.2561 |
1.0299 |
H4 |
1.0931 |
2.1006 |
3.2561 |
| 1.8934 |
3.7975 |
H5 |
1.0931 |
2.1006 |
3.2561 |
1.8934 |
| 3.7975 |
H6 |
3.1480 |
1.8913 |
1.0299 |
3.7975 |
3.7975 |
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Maximum atom distance is 3.7975Å
between atoms H4 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
N3 |
174.415 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C2 |
C1 |
H4 |
119.990 |
|
C2 |
C1 |
H5 |
119.990 |
C2 |
N3 |
H6 |
112.251 |
|
H4 |
C1 |
H5 |
120.012 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.