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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
mPW1PW91/6-311G*
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0622 |
-1.2456 |
0.0000 |
|
0.0041 |
0.0621 |
-1.2456 |
C2 |
0.0000 |
0.0594 |
0.0000 |
|
0.0000 |
0.0000 |
0.0594 |
N3 |
-0.1751 |
1.2660 |
0.0000 |
|
-0.0116 |
-0.1747 |
1.2660 |
H4 |
0.0944 |
-1.7927 |
0.9325 |
|
0.9367 |
0.0325 |
-1.7927 |
H5 |
0.0944 |
-1.7927 |
-0.9325 |
|
-0.9242 |
0.1559 |
-1.7927 |
H6 |
0.6636 |
1.8410 |
0.0000 |
|
0.0439 |
0.6622 |
1.8410 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
N3 |
H4 |
H5 |
H6 |
C1 |
|
1.3064 |
2.5227 |
1.0817 |
1.0817 |
3.1446 |
C2 |
1.3064 |
|
1.2192 |
2.0757 |
2.0757 |
1.9013 |
N3 |
2.5227 |
1.2192 |
| 3.2090 |
3.2090 |
1.0170 |
H4 |
1.0817 |
2.0757 |
3.2090 |
| 1.8650 |
3.7944 |
H5 |
1.0817 |
2.0757 |
3.2090 |
1.8650 |
| 3.7944 |
H6 |
3.1446 |
1.9013 |
1.0170 |
3.7944 |
3.7944 |
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Maximum atom distance is 3.7944Å
between atoms H4 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
N3 |
174.472 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C2 |
C1 |
H4 |
120.444 |
|
C2 |
C1 |
H5 |
120.444 |
C2 |
N3 |
H6 |
116.178 |
|
H4 |
C1 |
H5 |
119.107 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.