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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 CNOH3 (1,2-oxaziridine)
1A C1
1910171554
InChI=1S/CH3NO/c1-2-3-1/h2H,1H2 INChIKey=SJGALSBBFTYSBA-UHFFFAOYSA-N
BLYP/6-31G(2df,p)
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.6817 |
-0.3596 |
0.0166 |
|
-0.2890 |
0.7142 |
-0.0269 |
| N2 |
-0.7640 |
-0.4294 |
-0.1621 |
|
0.8692 |
-0.1608 |
0.1139 |
| O3 |
0.0025 |
0.8766 |
0.0196 |
|
-0.5678 |
-0.6667 |
0.0430 |
| H4 |
1.1266 |
-0.6746 |
0.9717 |
|
-0.4855 |
1.2038 |
-0.9918 |
| H5 |
1.2759 |
-0.5946 |
-0.8764 |
|
-0.5341 |
1.3131 |
0.8602 |
| H6 |
-1.1646 |
-0.5802 |
0.7831 |
|
1.2120 |
-0.3428 |
-0.8484 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
O3 |
H4 |
H5 |
H6 |
| C1 |
|
1.4584 |
1.4105 |
1.0997 |
1.0981 |
2.0112 |
| N2 |
1.4584 |
|
1.5251 |
2.2181 |
2.1676 |
1.0376 |
| O3 |
1.4105 |
1.5251 |
| 2.1392 |
2.1421 |
2.0167 |
| H4 |
1.0997 |
2.2181 |
2.1392 |
| 1.8558 |
2.3009 |
| H5 |
1.0981 |
2.1676 |
2.1421 |
1.8558 |
| 2.9513 |
| H6 |
2.0112 |
1.0376 |
2.0167 |
2.3009 |
2.9513 |
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Maximum atom distance is 2.9513Å
between atoms H5 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N2 |
O3 |
56.373 |
|
C1 |
O3 |
N2 |
59.423 |
|
N2 |
C1 |
O3 |
64.204 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N2 |
H6 |
106.141 |
|
N2 |
C1 |
H4 |
119.590 |
|
N2 |
C1 |
H5 |
115.243 |
|
O3 |
C1 |
H4 |
116.366 |
|
O3 |
C1 |
H5 |
116.733 |
|
O3 |
N2 |
H6 |
102.118 |
|
H4 |
C1 |
H5 |
115.218 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.