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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 C2H5N (Aziridine)
1A' C1
1910171554
InChI=1S/C2H5N/c1-2-3-1/h3H,1-2H2 INChIKey=NOWKCMXCCJGMRR-UHFFFAOYSA-N
TPSSh/cc-pVTZ
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
N1 |
-0.0380 |
0.8683 |
0.0000 |
|
-0.0614 |
0.8662 |
-0.0380 |
H2 |
0.8841 |
1.2904 |
0.0000 |
|
-0.0912 |
1.2872 |
0.8841 |
C3 |
-0.0380 |
-0.3943 |
0.7393 |
|
0.7653 |
-0.3411 |
-0.0380 |
C4 |
-0.0380 |
-0.3943 |
-0.7393 |
|
-0.7095 |
-0.4456 |
-0.0380 |
H5 |
-0.9514 |
-0.6059 |
1.2836 |
|
1.3232 |
-0.5137 |
-0.9514 |
H6 |
0.8702 |
-0.7125 |
1.2410 |
|
1.2882 |
-0.6230 |
0.8702 |
H7 |
-0.9514 |
-0.6059 |
-1.2836 |
|
-1.2376 |
-0.6951 |
-0.9514 |
H8 |
0.8702 |
-0.7125 |
-1.2410 |
|
-1.1875 |
-0.7984 |
0.8702 |
Atom - Atom Distances (Å)
|
N1 |
H2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
N1 |
|
1.0141 |
1.4631 |
1.4631 |
2.1576 |
2.2054 |
2.1576 |
2.2054 |
H2 |
1.0141 |
| 2.0580 |
2.0580 |
2.9347 |
2.3562 |
2.9347 |
2.3562 |
C3 |
1.4631 |
2.0580 |
|
1.4785 |
1.0841 |
1.0852 |
2.2296 |
2.2017 |
C4 |
1.4631 |
2.0580 |
1.4785 |
| 2.2296 |
2.2017 |
1.0841 |
1.0852 |
H5 |
2.1576 |
2.9347 |
1.0841 |
2.2296 |
| 1.8252 |
2.5672 |
3.1150 |
H6 |
2.2054 |
2.3562 |
1.0852 |
2.2017 |
1.8252 |
| 3.1150 |
2.4819 |
H7 |
2.1576 |
2.9347 |
2.2296 |
1.0841 |
2.5672 |
3.1150 |
| 1.8252 |
H8 |
2.2054 |
2.3562 |
2.2017 |
1.0852 |
3.1150 |
2.4819 |
1.8252 |
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Maximum atom distance is 3.1150Å
between atoms H5 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N1 |
C3 |
C4 |
59.652 |
|
N1 |
C4 |
C3 |
59.652 |
C3 |
N1 |
C4 |
60.696 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N1 |
C3 |
H5 |
114.968 |
|
N1 |
C3 |
H6 |
119.115 |
N1 |
C4 |
H7 |
114.968 |
|
N1 |
C4 |
H8 |
119.115 |
H2 |
N1 |
C3 |
111.051 |
|
H2 |
N1 |
C4 |
111.051 |
C3 |
C4 |
H7 |
120.140 |
|
C3 |
C4 |
H8 |
117.536 |
C4 |
C3 |
H5 |
120.140 |
|
C4 |
C3 |
H6 |
117.536 |
H5 |
C3 |
H6 |
114.564 |
|
H7 |
C4 |
H8 |
114.564 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.