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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
PBEPBE/6-31G(2df,p)
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.6998 |
-0.3175 |
0.0158 |
|
0.4016 |
-0.6553 |
-0.0087 |
| N2 |
-0.7303 |
-0.4618 |
-0.1637 |
|
-0.8730 |
0.0265 |
-0.1027 |
| O3 |
-0.0550 |
0.8637 |
0.0221 |
|
0.4392 |
0.7459 |
-0.0131 |
| H4 |
1.1605 |
-0.6089 |
0.9724 |
|
0.6864 |
-1.1495 |
0.9331 |
| H5 |
1.3091 |
-0.5111 |
-0.8787 |
|
0.7336 |
-1.1626 |
-0.9259 |
| H6 |
-1.1165 |
-0.6523 |
0.7804 |
|
-1.2322 |
0.0909 |
0.8687 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
O3 |
H4 |
H5 |
H6 |
| C1 |
|
1.4485 |
1.4018 |
1.1011 |
1.0995 |
1.9989 |
| N2 |
1.4485 |
|
1.4991 |
2.2108 |
2.1617 |
1.0377 |
| O3 |
1.4018 |
1.4991 |
| 2.1329 |
2.1360 |
2.0000 |
| H4 |
1.1011 |
2.2108 |
2.1329 |
| 1.8597 |
2.2855 |
| H5 |
1.0995 |
2.1617 |
2.1360 |
1.8597 |
| 2.9421 |
| H6 |
1.9989 |
1.0377 |
2.0000 |
2.2855 |
2.9421 |
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Maximum atom distance is 2.9421Å
between atoms H5 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N2 |
O3 |
56.760 |
|
C1 |
O3 |
N2 |
59.799 |
|
N2 |
C1 |
O3 |
63.441 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N2 |
H6 |
105.845 |
|
N2 |
C1 |
H4 |
119.627 |
|
N2 |
C1 |
H5 |
115.391 |
|
O3 |
C1 |
H4 |
116.385 |
|
O3 |
C1 |
H5 |
116.779 |
|
O3 |
N2 |
H6 |
102.548 |
|
H4 |
C1 |
H5 |
115.361 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.