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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 HNO3 (Nitric acid)
1A' CS
1910171554
InChI=1S/HNO3/c2-1(3)4/h(H,2,3,4) INChIKey=GRYLNZFGIOXLOG-UHFFFAOYSA-N
B2PLYP=FULL/3-21G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0000 |
0.1701 |
0.0000 |
|
0.1695 |
-0.0137 |
0.0000 |
| O2 |
-0.3035 |
-1.2988 |
0.0000 |
|
-1.3190 |
-0.1982 |
0.0000 |
| O3 |
1.2458 |
0.4515 |
0.0000 |
|
0.5501 |
1.2055 |
0.0000 |
| O4 |
-1.0218 |
0.9054 |
0.0000 |
|
0.8204 |
-1.0912 |
0.0000 |
| H5 |
0.6358 |
-1.6554 |
0.0000 |
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-1.5990 |
0.7667 |
0.0000 |
Atom - Atom Distances (Å)
| |
N1 |
O2 |
O3 |
O4 |
H5 |
| N1 |
|
1.4999 |
1.2772 |
1.2589 |
1.9330 |
| O2 |
1.4999 |
| 2.3375 |
2.3183 |
1.0047 |
| O3 |
1.2772 |
2.3375 |
| 2.3126 |
2.1934 |
| O4 |
1.2589 |
2.3183 |
2.3126 |
| 3.0505 |
| H5 |
1.9330 |
1.0047 |
2.1934 |
3.0505 |
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Maximum atom distance is 3.0505Å
between atoms O4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
N1 |
O3 |
114.403 |
|
O2 |
N1 |
O4 |
114.067 |
|
O3 |
N1 |
O4 |
131.530 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
O2 |
H5 |
99.113 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.