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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**
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.6983 |
-0.3229 |
0.0161 |
|
0.7160 |
-0.2776 |
-0.0494 |
| N2 |
-0.7347 |
-0.4609 |
-0.1634 |
|
-0.1715 |
0.8540 |
0.1423 |
| O3 |
-0.0489 |
0.8678 |
0.0211 |
|
-0.6563 |
-0.5688 |
0.0402 |
| H4 |
1.1608 |
-0.6159 |
0.9724 |
|
1.1893 |
-0.4417 |
-1.0309 |
| H5 |
1.3076 |
-0.5226 |
-0.8773 |
|
1.3372 |
-0.5429 |
0.8184 |
| H6 |
-1.1244 |
-0.6404 |
0.7836 |
|
-0.3718 |
1.2232 |
-0.8087 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
O3 |
H4 |
H5 |
H6 |
| C1 |
|
1.4508 |
1.4057 |
1.1019 |
1.0997 |
2.0031 |
| N2 |
1.4508 |
|
1.5066 |
2.2152 |
2.1644 |
1.0397 |
| O3 |
1.4057 |
1.5066 |
| 2.1377 |
2.1402 |
2.0032 |
| H4 |
1.1019 |
2.2152 |
2.1377 |
| 1.8579 |
2.2931 |
| H5 |
1.0997 |
2.1644 |
2.1402 |
1.8579 |
| 2.9474 |
| H6 |
2.0031 |
1.0397 |
2.0032 |
2.2931 |
2.9474 |
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Maximum atom distance is 2.9474Å
between atoms H5 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N2 |
O3 |
56.723 |
|
C1 |
O3 |
N2 |
59.637 |
|
N2 |
C1 |
O3 |
63.639 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N2 |
H6 |
105.900 |
|
N2 |
C1 |
H4 |
119.774 |
|
N2 |
C1 |
H5 |
115.433 |
|
O3 |
C1 |
H4 |
116.438 |
|
O3 |
C1 |
H5 |
116.819 |
|
O3 |
N2 |
H6 |
102.204 |
|
H4 |
C1 |
H5 |
115.106 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.