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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
SVWN/6-31G**
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0911 |
-1.2497 |
0.0000 |
|
-0.0037 |
0.0910 |
-1.2497 |
C2 |
0.0000 |
0.0582 |
0.0000 |
|
0.0000 |
0.0000 |
0.0582 |
N3 |
-0.2061 |
1.2682 |
0.0000 |
|
0.0085 |
-0.2060 |
1.2682 |
H4 |
0.1359 |
-1.8020 |
0.9410 |
|
0.9346 |
0.1744 |
-1.8020 |
H5 |
0.1359 |
-1.8020 |
-0.9410 |
|
-0.9457 |
0.0972 |
-1.8020 |
H6 |
0.6247 |
1.8763 |
0.0000 |
|
-0.0256 |
0.6241 |
1.8763 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
N3 |
H4 |
H5 |
H6 |
C1 |
|
1.3111 |
2.5354 |
1.0920 |
1.0920 |
3.1712 |
C2 |
1.3111 |
|
1.2274 |
2.0890 |
2.0890 |
1.9224 |
N3 |
2.5354 |
1.2274 |
| 3.2293 |
3.2293 |
1.0295 |
H4 |
1.0920 |
2.0890 |
3.2293 |
| 1.8819 |
3.8280 |
H5 |
1.0920 |
2.0890 |
3.2293 |
1.8819 |
| 3.8280 |
H6 |
3.1712 |
1.9224 |
1.0295 |
3.8280 |
3.8280 |
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Maximum atom distance is 3.8280Å
between atoms H4 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
N3 |
174.315 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C2 |
C1 |
H4 |
120.489 |
|
C2 |
C1 |
H5 |
120.489 |
C2 |
N3 |
H6 |
116.534 |
|
H4 |
C1 |
H5 |
119.017 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.