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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
HF/Def2TZVPP
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.6881 |
-0.3065 |
0.0177 |
|
-0.5339 |
0.5315 |
-0.0132 |
| N2 |
-0.7028 |
-0.4575 |
-0.1586 |
|
0.8274 |
0.1824 |
0.1023 |
| O3 |
-0.0646 |
0.8380 |
0.0204 |
|
-0.2389 |
-0.8054 |
0.0332 |
| H4 |
1.1348 |
-0.5733 |
0.9589 |
|
-0.9099 |
0.8939 |
-0.9533 |
| H5 |
1.2969 |
-0.4651 |
-0.8524 |
|
-0.9954 |
0.9405 |
0.8658 |
| H6 |
-1.1238 |
-0.6245 |
0.7344 |
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1.2282 |
0.1431 |
-0.8144 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
O3 |
H4 |
H5 |
H6 |
| C1 |
|
1.4102 |
1.3699 |
1.0754 |
1.0737 |
1.9743 |
| N2 |
1.4102 |
|
1.4552 |
2.1538 |
2.1167 |
1.0013 |
| O3 |
1.3699 |
1.4552 |
| 2.0763 |
2.0769 |
1.9418 |
| H4 |
1.0754 |
2.1538 |
2.0763 |
| 1.8217 |
2.2703 |
| H5 |
1.0737 |
2.1167 |
2.0769 |
1.8217 |
| 2.8989 |
| H6 |
1.9743 |
1.0013 |
1.9418 |
2.2703 |
2.8989 |
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Maximum atom distance is 2.8989Å
between atoms H5 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N2 |
O3 |
57.095 |
|
C1 |
O3 |
N2 |
59.798 |
|
N2 |
C1 |
O3 |
63.108 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N2 |
H6 |
108.731 |
|
N2 |
C1 |
H4 |
119.508 |
|
N2 |
C1 |
H5 |
116.241 |
|
O3 |
C1 |
H4 |
115.708 |
|
O3 |
C1 |
H5 |
115.881 |
|
O3 |
N2 |
H6 |
102.899 |
|
H4 |
C1 |
H5 |
115.919 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.