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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 CHNCH2 (2H-Azirine)
1A' CS
1910171554
InChI=1S/C2H3N/c1-2-3-1/h1H,2H2 INChIKey=NTJMGOWFGQXUDY-UHFFFAOYSA-N
PBE1PBE/STO-3G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
-0.8820 |
-0.1977 |
0.0000 |
|
-0.5752 |
-0.6972 |
0.0000 |
| C2 |
0.0000 |
0.7712 |
0.0000 |
|
-0.4731 |
0.6090 |
0.0000 |
| C3 |
0.6594 |
-0.5341 |
0.0000 |
|
0.8485 |
-0.0172 |
0.0000 |
| H4 |
0.0632 |
1.8640 |
0.0000 |
|
-1.0937 |
1.5107 |
0.0000 |
| H5 |
1.0770 |
-0.9511 |
0.9267 |
|
1.4341 |
-0.0903 |
0.9267 |
| H6 |
1.0770 |
-0.9511 |
-0.9267 |
|
1.4341 |
-0.0903 |
-0.9267 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
H4 |
H5 |
H6 |
| N1 |
|
1.3102 |
1.5777 |
2.2680 |
2.2944 |
2.2944 |
| C2 |
1.3102 |
|
1.4624 |
1.0947 |
2.2327 |
2.2327 |
| C3 |
1.5777 |
1.4624 |
| 2.4711 |
1.0987 |
1.0987 |
| H4 |
2.2680 |
1.0947 |
2.4711 |
| 3.1324 |
3.1324 |
| H5 |
2.2944 |
2.2327 |
1.0987 |
3.1324 |
| 1.8534 |
| H6 |
2.2944 |
2.2327 |
1.0987 |
3.1324 |
1.8534 |
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Maximum atom distance is 3.1324Å
between atoms H4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
C3 |
69.116 |
|
N1 |
C3 |
C2 |
50.884 |
|
C2 |
N1 |
C3 |
60.000 |
|
C2 |
C3 |
N1 |
50.884 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
H4 |
140.994 |
|
N1 |
C3 |
H5 |
116.890 |
|
N1 |
C3 |
H6 |
116.890 |
|
C2 |
C3 |
H5 |
120.674 |
|
C2 |
C3 |
H6 |
120.674 |
|
C3 |
C2 |
H4 |
149.890 |
|
H5 |
C3 |
H6 |
115.022 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.