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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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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
B3PW91/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
-0.0360 |
0.8958 |
0.0000 |
|
0.0025 |
-0.0359 |
0.8958 |
| C2 |
-0.0360 |
-0.4758 |
0.6384 |
|
0.6394 |
0.0086 |
-0.4758 |
| C3 |
-0.0360 |
-0.4758 |
-0.6384 |
|
-0.6344 |
-0.0805 |
-0.4758 |
| H4 |
0.9397 |
1.2305 |
0.0000 |
|
-0.0656 |
0.9375 |
1.2305 |
| H5 |
-0.1277 |
-0.8957 |
1.6263 |
|
1.6313 |
-0.0139 |
-0.8957 |
| H6 |
-0.1277 |
-0.8957 |
-1.6263 |
|
-1.6134 |
-0.2408 |
-0.8957 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
H4 |
H5 |
H6 |
| N1 |
|
1.5130 |
1.5130 |
1.0316 |
2.4213 |
2.4213 |
| C2 |
1.5130 |
|
1.2769 |
2.0667 |
1.0773 |
2.3052 |
| C3 |
1.5130 |
1.2769 |
| 2.0667 |
2.3052 |
1.0773 |
| H4 |
1.0316 |
2.0667 |
2.0667 |
| 2.8818 |
2.8818 |
| H5 |
2.4213 |
1.0773 |
2.3052 |
2.8818 |
| 3.2526 |
| H6 |
2.4213 |
2.3052 |
1.0773 |
2.8818 |
3.2526 |
|
Maximum atom distance is 3.2526Å
between atoms H5 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
C3 |
65.040 |
|
N1 |
C3 |
C2 |
65.040 |
|
C2 |
N1 |
C3 |
49.920 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
H5 |
137.755 |
|
N1 |
C3 |
H6 |
137.755 |
|
C2 |
N1 |
H4 |
107.107 |
|
C2 |
C3 |
H6 |
156.490 |
|
C3 |
N1 |
H4 |
107.107 |
|
C3 |
C2 |
H5 |
156.490 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.