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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 CHNCH2 (2H-Azirine)
1A' CS
1910171554
InChI=1S/C2H3N/c1-2-3-1/h1H,2H2 INChIKey=NTJMGOWFGQXUDY-UHFFFAOYSA-N
B2PLYP=FULLultrafine/cc-pVTZ
Point group is Cs
| Atom |
Internal |
| x (Å) |
y (Å) |
z (Å) |
| N1 |
-0.8651 |
-0.1651 |
0.0000 |
| C2 |
0.0000 |
0.7426 |
0.0000 |
| C3 |
0.6568 |
-0.5340 |
0.0000 |
| H4 |
0.0420 |
1.8193 |
0.0000 |
| H5 |
1.0364 |
-0.9574 |
0.9181 |
| H6 |
1.0364 |
-0.9574 |
-0.9181 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
H4 |
H5 |
H6 |
| N1 |
|
1.2539 |
1.5660 |
2.1819 |
2.2553 |
2.2553 |
| C2 |
1.2539 |
|
1.4356 |
1.0775 |
2.1925 |
2.1925 |
| C3 |
1.5660 |
1.4356 |
| 2.4323 |
1.0799 |
1.0799 |
| H4 |
2.1819 |
1.0775 |
2.4323 |
| 3.0890 |
3.0890 |
| H5 |
2.2553 |
2.1925 |
1.0799 |
3.0890 |
| 1.8362 |
| H6 |
2.2553 |
2.1925 |
1.0799 |
3.0890 |
1.8362 |
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Maximum atom distance is 3.0890Å
between atoms H4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
C3 |
70.852 |
|
N1 |
C3 |
C2 |
49.148 |
|
C2 |
N1 |
C3 |
60.000 |
|
C2 |
C3 |
N1 |
49.148 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
H4 |
138.606 |
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N1 |
C3 |
H5 |
115.719 |
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N1 |
C3 |
H6 |
115.719 |
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C2 |
C3 |
H5 |
120.624 |
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C2 |
C3 |
H6 |
120.624 |
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C3 |
C2 |
H4 |
150.541 |
|
H5 |
C3 |
H6 |
116.458 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.