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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/CEP-121G*
Point group is C1
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.6885 |
-0.3559 |
0.0171 |
|
-0.7390 |
0.2266 |
0.0587 |
N2 |
-0.7529 |
-0.4444 |
-0.1606 |
|
0.2190 |
-0.8475 |
-0.1544 |
O3 |
-0.0145 |
0.8799 |
0.0181 |
|
0.6240 |
0.6198 |
-0.0366 |
H4 |
1.1299 |
-0.6434 |
0.9724 |
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-1.1941 |
0.3523 |
1.0421 |
H5 |
1.2772 |
-0.5629 |
-0.8743 |
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-1.3608 |
0.4680 |
-0.8011 |
H6 |
-1.1516 |
-0.5874 |
0.7789 |
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0.4643 |
-1.2055 |
0.7804 |
Atom - Atom Distances (Å)
|
C1 |
N2 |
O3 |
H4 |
H5 |
H6 |
C1 |
|
1.4549 |
1.4218 |
1.0909 |
1.0881 |
2.0050 |
N2 |
1.4549 |
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1.5267 |
2.2064 |
2.1551 |
1.0306 |
O3 |
1.4218 |
1.5267 |
| 2.1309 |
2.1323 |
2.0062 |
H4 |
1.0909 |
2.2064 |
2.1309 |
| 1.8543 |
2.2904 |
H5 |
1.0881 |
2.1551 |
2.1323 |
1.8543 |
| 2.9382 |
H6 |
2.0050 |
1.0306 |
2.0062 |
2.2904 |
2.9382 |
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Maximum atom distance is 2.9382Å
between atoms H5 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
N2 |
O3 |
56.898 |
|
C1 |
O3 |
N2 |
59.006 |
N2 |
C1 |
O3 |
64.096 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
N2 |
H6 |
106.284 |
|
N2 |
C1 |
H4 |
119.457 |
N2 |
C1 |
H5 |
115.110 |
|
O3 |
C1 |
H4 |
115.370 |
O3 |
C1 |
H5 |
115.690 |
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O3 |
N2 |
H6 |
101.583 |
H4 |
C1 |
H5 |
116.635 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.