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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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Geometry for CNOH3 (1,2-oxaziridine)
1A C1
1910171554
InChI=1S/CH3NO/c1-2-3-1/h2H,1H2 INChIKey=SJGALSBBFTYSBA-UHFFFAOYSA-N
CCD/6-31+G**
Point group is C1
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.6961 |
-0.3226 |
0.0170 |
|
0.3654 |
-0.6748 |
-0.0074 |
N2 |
-0.7236 |
-0.4609 |
-0.1605 |
|
-0.8646 |
0.0630 |
-0.1012 |
O3 |
-0.0532 |
0.8623 |
0.0200 |
|
0.4731 |
0.7231 |
-0.0135 |
H4 |
1.1479 |
-0.5966 |
0.9651 |
|
0.6287 |
-1.1634 |
0.9254 |
H5 |
1.2987 |
-0.5043 |
-0.8645 |
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0.6782 |
-1.1818 |
-0.9120 |
H6 |
-1.1323 |
-0.6356 |
0.7601 |
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-1.2321 |
0.1685 |
0.8470 |
Atom - Atom Distances (Å)
|
C1 |
N2 |
O3 |
H4 |
H5 |
H6 |
C1 |
|
1.4374 |
1.4020 |
1.0854 |
1.0832 |
1.9983 |
N2 |
1.4374 |
|
1.4943 |
2.1881 |
2.1418 |
1.0223 |
O3 |
1.4020 |
1.4943 |
| 2.1129 |
2.1161 |
1.9889 |
H4 |
1.0854 |
2.1881 |
2.1129 |
| 1.8381 |
2.2897 |
H5 |
1.0832 |
2.1418 |
2.1161 |
1.8381 |
| 2.9269 |
H6 |
1.9983 |
1.0223 |
1.9889 |
2.2897 |
2.9269 |
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Maximum atom distance is 2.9269Å
between atoms H5 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
N2 |
O3 |
57.097 |
|
C1 |
O3 |
N2 |
59.408 |
N2 |
C1 |
O3 |
63.495 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
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atom1 |
atom2 |
atom3 |
angle |
C1 |
N2 |
H6 |
107.462 |
|
N2 |
C1 |
H4 |
119.652 |
N2 |
C1 |
H5 |
115.648 |
|
O3 |
C1 |
H4 |
115.722 |
O3 |
C1 |
H5 |
116.158 |
|
O3 |
N2 |
H6 |
102.818 |
H4 |
C1 |
H5 |
115.909 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.