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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 NO3 (Nitrogen trioxide)
2A1' all bonds equal
1910171554
InChI=1S/NO3/c2-1(3)4 INChIKey=YPJKMVATUPSWOH-UHFFFAOYSA-N
TPSSh/6-31G*
Point group is C2v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
N1 |
0.0000 |
0.0000 |
-0.0861 |
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-0.0861 |
0.0000 |
0.0000 |
O2 |
0.0000 |
0.0000 |
1.2649 |
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1.2649 |
0.0000 |
0.0000 |
O3 |
0.0000 |
1.0991 |
-0.5948 |
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-0.5948 |
0.0000 |
1.0991 |
O4 |
0.0000 |
-1.0991 |
-0.5948 |
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-0.5948 |
0.0000 |
-1.0991 |
Atom - Atom Distances (Å)
|
N1 |
O2 |
O3 |
O4 |
N1 |
|
1.3509 |
1.2111 |
1.2111 |
O2 |
1.3509 |
| 2.1601 |
2.1601 |
O3 |
1.2111 |
2.1601 |
| 2.1981 |
O4 |
1.2111 |
2.1601 |
2.1981 |
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Maximum atom distance is 2.1981Å
between atoms O3 and O4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
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atom1 |
atom2 |
atom3 |
angle |
O2 |
N1 |
O3 |
114.837 |
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O2 |
N1 |
O4 |
114.837 |
O3 |
N1 |
O4 |
130.327 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.