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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
CID/3-21G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.7246 |
-0.3409 |
0.0188 |
|
-0.5295 |
0.6008 |
-0.0174 |
| N2 |
-0.7454 |
-0.4916 |
-0.1578 |
|
0.8871 |
0.1596 |
0.0988 |
| O3 |
-0.0564 |
0.9088 |
0.0149 |
|
-0.3100 |
-0.8551 |
0.0448 |
| H4 |
1.1776 |
-0.6056 |
0.9659 |
|
-0.8943 |
0.9780 |
-0.9644 |
| H5 |
1.3086 |
-0.5384 |
-0.8670 |
|
-0.9345 |
1.0582 |
0.8723 |
| H6 |
-1.1648 |
-0.6398 |
0.7735 |
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1.2760 |
0.0823 |
-0.8541 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
O3 |
H4 |
H5 |
H6 |
| C1 |
|
1.4882 |
1.4737 |
1.0827 |
1.0792 |
2.0564 |
| N2 |
1.4882 |
|
1.5702 |
2.2301 |
2.1735 |
1.0321 |
| O3 |
1.4737 |
1.5702 |
| 2.1727 |
2.1761 |
2.0499 |
| H4 |
1.0827 |
2.2301 |
2.1727 |
| 1.8388 |
2.3505 |
| H5 |
1.0792 |
2.1735 |
2.1761 |
1.8388 |
| 2.9697 |
| H6 |
2.0564 |
1.0321 |
2.0499 |
2.3505 |
2.9697 |
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Maximum atom distance is 2.9697Å
between atoms H5 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N2 |
O3 |
57.539 |
|
C1 |
O3 |
N2 |
58.435 |
|
N2 |
C1 |
O3 |
64.026 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N2 |
H6 |
107.993 |
|
N2 |
C1 |
H4 |
119.491 |
|
N2 |
C1 |
H5 |
114.743 |
|
O3 |
C1 |
H4 |
115.551 |
|
O3 |
C1 |
H5 |
116.090 |
|
O3 |
N2 |
H6 |
101.955 |
|
H4 |
C1 |
H5 |
116.547 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.