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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
mPW1PW91/aug-cc-pVDZ
Point group is C1
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.7056 |
-0.2962 |
0.0167 |
|
0.4422 |
-0.6247 |
-0.0076 |
N2 |
-0.7029 |
-0.4771 |
-0.1624 |
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-0.8582 |
-0.0343 |
-0.1019 |
O3 |
-0.0870 |
0.8514 |
0.0223 |
|
0.3771 |
0.7685 |
-0.0127 |
H4 |
1.1678 |
-0.5599 |
0.9725 |
|
0.7617 |
-1.0826 |
0.9331 |
H5 |
1.3183 |
-0.4535 |
-0.8737 |
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0.8153 |
-1.0923 |
-0.9214 |
H6 |
-1.1037 |
-0.6805 |
0.7592 |
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-1.2400 |
0.0156 |
0.8484 |
Atom - Atom Distances (Å)
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C1 |
N2 |
O3 |
H4 |
H5 |
H6 |
C1 |
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1.4313 |
1.3948 |
1.0939 |
1.0922 |
1.9932 |
N2 |
1.4313 |
|
1.4759 |
2.1896 |
2.1428 |
1.0253 |
O3 |
1.3948 |
1.4759 |
| 2.1140 |
2.1167 |
1.9807 |
H4 |
1.0939 |
2.1896 |
2.1140 |
| 1.8553 |
2.2847 |
H5 |
1.0922 |
2.1428 |
2.1167 |
1.8553 |
| 2.9299 |
H6 |
1.9932 |
1.0253 |
1.9807 |
2.2847 |
2.9299 |
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Maximum atom distance is 2.9299Å
between atoms H5 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
N2 |
O3 |
57.315 |
|
C1 |
O3 |
N2 |
59.734 |
N2 |
C1 |
O3 |
62.951 |
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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 |
107.299 |
|
N2 |
C1 |
H4 |
119.647 |
N2 |
C1 |
H5 |
115.582 |
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O3 |
C1 |
H4 |
115.777 |
O3 |
C1 |
H5 |
116.139 |
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O3 |
N2 |
H6 |
103.250 |
H4 |
C1 |
H5 |
116.141 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.