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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
PBEPBEultrafine/6-31G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.6984 |
-0.3230 |
0.0162 |
|
-0.3732 |
0.6726 |
-0.0233 |
| N2 |
-0.7341 |
-0.4607 |
-0.1636 |
|
0.8729 |
-0.0567 |
0.1131 |
| O3 |
-0.0491 |
0.8675 |
0.0211 |
|
-0.4730 |
-0.7281 |
0.0401 |
| H4 |
1.1608 |
-0.6146 |
0.9736 |
|
-0.6323 |
1.1388 |
-0.9881 |
| H5 |
1.3075 |
-0.5218 |
-0.8778 |
|
-0.6921 |
1.2329 |
0.8680 |
| H6 |
-1.1271 |
-0.6410 |
0.7831 |
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1.2379 |
-0.1862 |
-0.8528 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
O3 |
H4 |
H5 |
H6 |
| C1 |
|
1.4503 |
1.4057 |
1.1025 |
1.1000 |
2.0054 |
| N2 |
1.4503 |
|
1.5058 |
2.2153 |
2.1638 |
1.0407 |
| O3 |
1.4057 |
1.5058 |
| 2.1373 |
2.1398 |
2.0045 |
| H4 |
1.1025 |
2.2153 |
2.1373 |
| 1.8595 |
2.2960 |
| H5 |
1.1000 |
2.1638 |
2.1398 |
1.8595 |
| 2.9496 |
| H6 |
2.0054 |
1.0407 |
2.0045 |
2.2960 |
2.9496 |
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Maximum atom distance is 2.9496Å
between atoms H5 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N2 |
O3 |
56.750 |
|
C1 |
O3 |
N2 |
59.632 |
|
N2 |
C1 |
O3 |
63.618 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N2 |
H6 |
106.063 |
|
N2 |
C1 |
H4 |
119.790 |
|
N2 |
C1 |
H5 |
115.408 |
|
O3 |
C1 |
H4 |
116.367 |
|
O3 |
C1 |
H5 |
116.770 |
|
O3 |
N2 |
H6 |
102.300 |
|
H4 |
C1 |
H5 |
115.193 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.