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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
B1B95/cc-pVTZ
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
N1 |
-0.0380 |
0.8645 |
0.0000 |
|
0.0000 |
0.8593 |
-0.1015 |
H2 |
0.8880 |
1.2684 |
0.0000 |
|
0.0000 |
1.3304 |
0.7923 |
C3 |
-0.0380 |
-0.3924 |
0.7362 |
|
0.7362 |
-0.3942 |
-0.0090 |
C4 |
-0.0380 |
-0.3924 |
-0.7362 |
|
-0.7362 |
-0.3942 |
-0.0090 |
H5 |
-0.9508 |
-0.6039 |
1.2736 |
|
1.2736 |
-0.6723 |
-0.9037 |
H6 |
0.8675 |
-0.7014 |
1.2396 |
|
1.2396 |
-0.6356 |
0.9167 |
H7 |
-0.9508 |
-0.6039 |
-1.2736 |
|
-1.2736 |
-0.6723 |
-0.9037 |
H8 |
0.8675 |
-0.7014 |
-1.2396 |
|
-1.2396 |
-0.6356 |
0.9167 |
Atom - Atom Distances (Å)
|
N1 |
H2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
N1 |
|
1.0103 |
1.4566 |
1.4566 |
2.1474 |
2.1928 |
2.1474 |
2.1928 |
H2 |
1.0103 |
| 2.0391 |
2.0391 |
2.9170 |
2.3275 |
2.9170 |
2.3275 |
C3 |
1.4566 |
2.0391 |
|
1.4723 |
1.0802 |
1.0811 |
2.2175 |
2.1952 |
C4 |
1.4566 |
2.0391 |
1.4723 |
| 2.2175 |
2.1952 |
1.0802 |
1.0811 |
H5 |
2.1474 |
2.9170 |
1.0802 |
2.2175 |
| 1.8211 |
2.5473 |
3.1035 |
H6 |
2.1928 |
2.3275 |
1.0811 |
2.1952 |
1.8211 |
| 3.1035 |
2.4793 |
H7 |
2.1474 |
2.9170 |
2.2175 |
1.0802 |
2.5473 |
3.1035 |
| 1.8211 |
H8 |
2.1928 |
2.3275 |
2.1952 |
1.0811 |
3.1035 |
2.4793 |
1.8211 |
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Maximum atom distance is 3.1035Å
between atoms H5 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N1 |
C3 |
C4 |
59.642 |
|
N1 |
C4 |
C3 |
59.642 |
C3 |
N1 |
C4 |
60.715 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N1 |
C3 |
H5 |
114.860 |
|
N1 |
C3 |
H6 |
118.815 |
N1 |
C4 |
H7 |
114.860 |
|
N1 |
C4 |
H8 |
118.815 |
H2 |
N1 |
C3 |
110.183 |
|
H2 |
N1 |
C4 |
110.183 |
C3 |
C4 |
H7 |
119.839 |
|
C3 |
C4 |
H8 |
117.756 |
C4 |
C3 |
H5 |
119.839 |
|
C4 |
C3 |
H6 |
117.756 |
H5 |
C3 |
H6 |
114.839 |
|
H7 |
C4 |
H8 |
114.839 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.