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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/STO-3G
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.7782 |
-0.2383 |
0.0121 |
|
-0.4891 |
0.6506 |
-0.0111 |
| N2 |
-0.6971 |
-0.5485 |
-0.1735 |
|
0.8953 |
0.0388 |
0.1174 |
| O3 |
-0.1830 |
0.8647 |
0.0283 |
|
-0.3616 |
-0.8064 |
0.0298 |
| H4 |
1.2727 |
-0.4926 |
0.9693 |
|
-0.7975 |
1.1047 |
-0.9724 |
| H5 |
1.4130 |
-0.3464 |
-0.8866 |
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-0.8830 |
1.1521 |
0.8919 |
| H6 |
-1.0113 |
-0.8096 |
0.8332 |
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1.2407 |
0.0193 |
-0.9125 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
O3 |
H4 |
H5 |
H6 |
| C1 |
|
1.5189 |
1.4631 |
1.1070 |
1.1055 |
2.0501 |
| N2 |
1.5189 |
|
1.5172 |
2.2780 |
2.2364 |
1.0865 |
| O3 |
1.4631 |
1.5172 |
| 2.2015 |
2.2025 |
2.0340 |
| H4 |
1.1070 |
2.2780 |
2.2015 |
| 1.8669 |
2.3100 |
| H5 |
1.1055 |
2.2364 |
2.2025 |
1.8669 |
| 3.0082 |
| H6 |
2.0501 |
1.0865 |
2.0340 |
2.3100 |
3.0082 |
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Maximum atom distance is 3.0082Å
between atoms H5 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N2 |
O3 |
57.620 |
|
C1 |
O3 |
N2 |
61.248 |
|
N2 |
C1 |
O3 |
61.132 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N2 |
H6 |
102.520 |
|
N2 |
C1 |
H4 |
119.515 |
|
N2 |
C1 |
H5 |
115.999 |
|
O3 |
C1 |
H4 |
117.196 |
|
O3 |
C1 |
H5 |
117.385 |
|
O3 |
N2 |
H6 |
101.456 |
|
H4 |
C1 |
H5 |
115.083 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.