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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
B2PLYP=FULLultrafine/aug-cc-pVDZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.6812 |
-0.3527 |
0.0176 |
|
-0.7258 |
0.2418 |
0.0586 |
| N2 |
-0.7465 |
-0.4389 |
-0.1608 |
|
0.1974 |
-0.8445 |
-0.1536 |
| O3 |
-0.0128 |
0.8729 |
0.0189 |
|
0.6329 |
0.6005 |
-0.0362 |
| H4 |
1.1231 |
-0.6452 |
0.9746 |
|
-1.1814 |
0.3769 |
1.0438 |
| H5 |
1.2753 |
-0.5622 |
-0.8744 |
|
-1.3470 |
0.4995 |
-0.8018 |
| H6 |
-1.1575 |
-0.5868 |
0.7687 |
|
0.4384 |
-1.2197 |
0.7716 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
O3 |
H4 |
H5 |
H6 |
| C1 |
|
1.4413 |
1.4084 |
1.0939 |
1.0921 |
1.9999 |
| N2 |
1.4413 |
|
1.5137 |
2.1970 |
2.1475 |
1.0270 |
| O3 |
1.4084 |
1.5137 |
| 2.1232 |
2.1252 |
2.0008 |
| H4 |
1.0939 |
2.1970 |
2.1232 |
| 1.8571 |
2.2906 |
| H5 |
1.0921 |
2.1475 |
2.1252 |
1.8571 |
| 2.9358 |
| H6 |
1.9999 |
1.0270 |
2.0008 |
2.2906 |
2.9358 |
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Maximum atom distance is 2.9358Å
between atoms H5 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N2 |
O3 |
56.868 |
|
C1 |
O3 |
N2 |
58.976 |
|
N2 |
C1 |
O3 |
64.156 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N2 |
H6 |
107.037 |
|
N2 |
C1 |
H4 |
119.505 |
|
N2 |
C1 |
H5 |
115.231 |
|
O3 |
C1 |
H4 |
115.527 |
|
O3 |
C1 |
H5 |
115.824 |
|
O3 |
N2 |
H6 |
102.203 |
|
H4 |
C1 |
H5 |
116.332 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.