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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/6-31G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.6996 |
-0.2834 |
0.0172 |
|
0.0172 |
-0.2834 |
0.6996 |
| N2 |
-0.6842 |
-0.4732 |
-0.1592 |
|
-0.1592 |
-0.4732 |
-0.6842 |
| O3 |
-0.0966 |
0.8330 |
0.0225 |
|
0.0225 |
0.8330 |
-0.0966 |
| H4 |
1.1588 |
-0.5402 |
0.9581 |
|
0.9581 |
-0.5402 |
1.1588 |
| H5 |
1.3141 |
-0.4287 |
-0.8536 |
|
-0.8536 |
-0.4287 |
1.3141 |
| H6 |
-1.1083 |
-0.6827 |
0.7270 |
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0.7270 |
-0.6827 |
-1.1083 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
O3 |
H4 |
H5 |
H6 |
| C1 |
|
1.4078 |
1.3712 |
1.0780 |
1.0756 |
1.9828 |
| N2 |
1.4078 |
|
1.4437 |
2.1562 |
2.1159 |
1.0046 |
| O3 |
1.3712 |
1.4437 |
| 2.0825 |
2.0855 |
1.9538 |
| H4 |
1.0780 |
2.1562 |
2.0825 |
| 1.8217 |
2.2832 |
| H5 |
1.0756 |
2.1159 |
2.0855 |
1.8217 |
| 2.9036 |
| H6 |
1.9828 |
1.0046 |
1.9538 |
2.2832 |
2.9036 |
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Maximum atom distance is 2.9036Å
between atoms H5 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N2 |
O3 |
57.470 |
|
C1 |
O3 |
N2 |
59.950 |
|
N2 |
C1 |
O3 |
62.581 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N2 |
H6 |
109.422 |
|
N2 |
C1 |
H4 |
119.733 |
|
N2 |
C1 |
H5 |
116.222 |
|
O3 |
C1 |
H4 |
115.970 |
|
O3 |
C1 |
H5 |
116.412 |
|
O3 |
N2 |
H6 |
104.448 |
|
H4 |
C1 |
H5 |
115.536 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.