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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
mPW1PW91/6-311G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
-0.8616 |
-0.1657 |
0.0000 |
|
0.5840 |
0.6548 |
0.0000 |
| C2 |
0.0000 |
0.7399 |
0.0000 |
|
0.4493 |
-0.5879 |
0.0000 |
| C3 |
0.6522 |
-0.5312 |
0.0000 |
|
-0.8407 |
0.0260 |
0.0000 |
| H4 |
0.0408 |
1.8214 |
0.0000 |
|
1.0737 |
-1.4719 |
0.0000 |
| H5 |
1.0387 |
-0.9570 |
0.9206 |
|
-1.4064 |
0.1296 |
0.9206 |
| H6 |
1.0387 |
-0.9570 |
-0.9206 |
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-1.4064 |
0.1296 |
-0.9206 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
H4 |
H5 |
H6 |
| N1 |
|
1.2500 |
1.5573 |
2.1824 |
2.2550 |
2.2550 |
| C2 |
1.2500 |
|
1.4287 |
1.0823 |
2.1923 |
2.1923 |
| C3 |
1.5573 |
1.4287 |
| 2.4308 |
1.0855 |
1.0855 |
| H4 |
2.1824 |
1.0823 |
2.4308 |
| 3.0924 |
3.0924 |
| H5 |
2.2550 |
2.1923 |
1.0855 |
3.0924 |
| 1.8412 |
| H6 |
2.2550 |
2.1923 |
1.0855 |
3.0924 |
1.8412 |
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Maximum atom distance is 3.0924Å
between atoms H4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
C3 |
70.738 |
|
N1 |
C3 |
C2 |
49.262 |
|
C2 |
N1 |
C3 |
60.000 |
|
C2 |
C3 |
N1 |
49.262 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
H4 |
138.582 |
|
N1 |
C3 |
H5 |
115.990 |
|
N1 |
C3 |
H6 |
115.990 |
|
C2 |
C3 |
H5 |
120.770 |
|
C2 |
C3 |
H6 |
120.770 |
|
C3 |
C2 |
H4 |
150.680 |
|
H5 |
C3 |
H6 |
116.016 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.