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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
B1B95/STO-3G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
-0.0453 |
0.9300 |
0.0000 |
|
0.0031 |
-0.0452 |
0.9300 |
| C2 |
-0.0453 |
-0.4829 |
0.6461 |
|
0.6477 |
-0.0003 |
-0.4829 |
| C3 |
-0.0453 |
-0.4829 |
-0.6461 |
|
-0.6414 |
-0.0900 |
-0.4829 |
| H4 |
1.0051 |
1.2033 |
0.0000 |
|
-0.0698 |
1.0027 |
1.2033 |
| H5 |
-0.0723 |
-0.9593 |
1.6259 |
|
1.6270 |
0.0408 |
-0.9593 |
| H6 |
-0.0723 |
-0.9593 |
-1.6259 |
|
-1.6169 |
-0.1850 |
-0.9593 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
H4 |
H5 |
H6 |
| N1 |
|
1.5536 |
1.5536 |
1.0854 |
2.4927 |
2.4927 |
| C2 |
1.5536 |
|
1.2923 |
2.0891 |
1.0898 |
2.3216 |
| C3 |
1.5536 |
1.2923 |
| 2.0891 |
2.3216 |
1.0898 |
| H4 |
1.0854 |
2.0891 |
2.0891 |
| 2.9122 |
2.9122 |
| H5 |
2.4927 |
1.0898 |
2.3216 |
2.9122 |
| 3.2518 |
| H6 |
2.4927 |
2.3216 |
1.0898 |
2.9122 |
3.2518 |
|
Maximum atom distance is 3.2518Å
between atoms H5 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
C3 |
65.425 |
|
N1 |
C3 |
C2 |
65.425 |
|
C2 |
N1 |
C3 |
49.151 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
H5 |
140.485 |
|
N1 |
C3 |
H6 |
140.485 |
|
C2 |
N1 |
H4 |
103.239 |
|
C2 |
C3 |
H6 |
154.033 |
|
C3 |
N1 |
H4 |
103.239 |
|
C3 |
C2 |
H5 |
154.033 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.