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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 CHNHCH (1H-Azirine)
1A' CS
1910171554
InChI=1S/C2H3N/c1-2-3-1/h1-3H INChIKey=ZHKJHQBOAJQXQR-UHFFFAOYSA-N
B3LYP/6-31+G**
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
N1 |
-0.0349 |
0.9009 |
0.0000 |
|
0.8960 |
0.0000 |
-0.0998 |
C2 |
-0.0349 |
-0.4792 |
0.6395 |
|
-0.4804 |
0.6395 |
-0.0003 |
C3 |
-0.0349 |
-0.4792 |
-0.6395 |
|
-0.4804 |
-0.6395 |
-0.0003 |
H4 |
0.9354 |
1.2420 |
0.0000 |
|
1.3062 |
0.0000 |
0.8434 |
H5 |
-0.1361 |
-0.8991 |
1.6249 |
|
-0.9066 |
1.6249 |
-0.0709 |
H6 |
-0.1361 |
-0.8991 |
-1.6249 |
|
-0.9066 |
-1.6249 |
-0.0709 |
Atom - Atom Distances (Å)
|
N1 |
C2 |
C3 |
H4 |
H5 |
H6 |
N1 |
|
1.5210 |
1.5210 |
1.0285 |
2.4271 |
2.4271 |
C2 |
1.5210 |
|
1.2789 |
2.0767 |
1.0760 |
2.3052 |
C3 |
1.5210 |
1.2789 |
| 2.0767 |
2.3052 |
1.0760 |
H4 |
1.0285 |
2.0767 |
2.0767 |
| 2.8936 |
2.8936 |
H5 |
2.4271 |
1.0760 |
2.3052 |
2.8936 |
| 3.2498 |
H6 |
2.4271 |
2.3052 |
1.0760 |
2.8936 |
3.2498 |
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Maximum atom distance is 3.2498Å
between atoms H5 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N1 |
C2 |
C3 |
65.139 |
|
N1 |
C3 |
C2 |
65.139 |
C2 |
N1 |
C3 |
49.722 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N1 |
C2 |
H5 |
137.663 |
|
N1 |
C3 |
H6 |
137.663 |
C2 |
N1 |
H4 |
107.512 |
|
C2 |
C3 |
H6 |
156.329 |
C3 |
N1 |
H4 |
107.512 |
|
C3 |
C2 |
H5 |
156.329 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.