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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
MP2=FULL/6-31+G**
Point group is C1
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.6783 |
-0.3575 |
0.0178 |
|
-0.2597 |
0.7209 |
-0.0324 |
N2 |
-0.7473 |
-0.4375 |
-0.1593 |
|
0.8549 |
-0.1769 |
0.1145 |
O3 |
-0.0080 |
0.8748 |
0.0174 |
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-0.5846 |
-0.6495 |
0.0461 |
H4 |
1.1172 |
-0.6455 |
0.9665 |
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-0.4472 |
1.1894 |
-0.9920 |
H5 |
1.2654 |
-0.5706 |
-0.8655 |
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-0.4942 |
1.3121 |
0.8427 |
H6 |
-1.1573 |
-0.5749 |
0.7679 |
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1.1924 |
-0.3924 |
-0.8269 |
Atom - Atom Distances (Å)
|
C1 |
N2 |
O3 |
H4 |
H5 |
H6 |
C1 |
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1.4388 |
1.4105 |
1.0843 |
1.0818 |
1.9949 |
N2 |
1.4388 |
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1.5166 |
2.1878 |
2.1372 |
1.0231 |
O3 |
1.4105 |
1.5166 |
| 2.1162 |
2.1191 |
1.9965 |
H4 |
1.0843 |
2.1878 |
2.1162 |
| 1.8394 |
2.2843 |
H5 |
1.0818 |
2.1372 |
2.1191 |
1.8394 |
| 2.9220 |
H6 |
1.9949 |
1.0231 |
1.9965 |
2.2843 |
2.9220 |
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Maximum atom distance is 2.9220Å
between atoms H5 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
N2 |
O3 |
56.943 |
|
C1 |
O3 |
N2 |
58.749 |
N2 |
C1 |
O3 |
64.309 |
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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 |
107.044 |
|
N2 |
C1 |
H4 |
119.599 |
N2 |
C1 |
H5 |
115.236 |
|
O3 |
C1 |
H4 |
115.419 |
O3 |
C1 |
H5 |
115.852 |
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O3 |
N2 |
H6 |
101.889 |
H4 |
C1 |
H5 |
116.254 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.