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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
QCISD/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
-0.0385 |
0.8764 |
0.0000 |
|
-0.0619 |
0.8742 |
-0.0385 |
| H2 |
0.9029 |
1.2731 |
0.0000 |
|
-0.0898 |
1.2699 |
0.9029 |
| C3 |
-0.0385 |
-0.3980 |
0.7417 |
|
0.7680 |
-0.3447 |
-0.0385 |
| C4 |
-0.0385 |
-0.3980 |
-0.7417 |
|
-0.7118 |
-0.4494 |
-0.0385 |
| H5 |
-0.9571 |
-0.6077 |
1.2857 |
|
1.3254 |
-0.5155 |
-0.9571 |
| H6 |
0.8715 |
-0.7080 |
1.2549 |
|
1.3018 |
-0.6176 |
0.8715 |
| H7 |
-0.9571 |
-0.6077 |
-1.2857 |
|
-1.2396 |
-0.6970 |
-0.9571 |
| H8 |
0.8715 |
-0.7080 |
-1.2549 |
|
-1.2018 |
-0.7948 |
0.8715 |
Atom - Atom Distances (Å)
| |
N1 |
H2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
| N1 |
|
1.0216 |
1.4745 |
1.4745 |
2.1678 |
2.2165 |
2.1678 |
2.2165 |
| H2 |
1.0216 |
| 2.0565 |
2.0565 |
2.9411 |
2.3453 |
2.9411 |
2.3453 |
| C3 |
1.4745 |
2.0565 |
|
1.4835 |
1.0879 |
1.0897 |
2.2357 |
2.2161 |
| C4 |
1.4745 |
2.0565 |
1.4835 |
| 2.2357 |
2.2161 |
1.0879 |
1.0897 |
| H5 |
2.1678 |
2.9411 |
1.0879 |
2.2357 |
| 1.8316 |
2.5713 |
3.1318 |
| H6 |
2.2165 |
2.3453 |
1.0897 |
2.2161 |
1.8316 |
| 3.1318 |
2.5099 |
| H7 |
2.1678 |
2.9411 |
2.2357 |
1.0879 |
2.5713 |
3.1318 |
| 1.8316 |
| H8 |
2.2165 |
2.3453 |
2.2161 |
1.0897 |
3.1318 |
2.5099 |
1.8316 |
|
Maximum atom distance is 3.1318Å
between atoms H5 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C3 |
C4 |
59.799 |
|
N1 |
C4 |
C3 |
59.799 |
|
C3 |
N1 |
C4 |
60.402 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C3 |
H5 |
114.714 |
|
N1 |
C3 |
H6 |
118.861 |
|
N1 |
C4 |
H7 |
114.714 |
|
N1 |
C4 |
H8 |
118.861 |
|
H2 |
N1 |
C3 |
109.609 |
|
H2 |
N1 |
C4 |
109.609 |
|
C3 |
C4 |
H7 |
119.998 |
|
C3 |
C4 |
H8 |
118.094 |
|
C4 |
C3 |
H5 |
119.998 |
|
C4 |
C3 |
H6 |
118.094 |
|
H5 |
C3 |
H6 |
114.507 |
|
H7 |
C4 |
H8 |
114.507 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.