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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 HOONO2 (peroxy nitric acid)
1A C1
1910171554
InChI=1S/HNO4/c2-1(3)5-4/h4H INChIKey=UUZZMWZGAZGXSF-UHFFFAOYSA-N
mPW1PW91/3-21G*
Point group is C1
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
N1 |
0.6354 |
0.0854 |
-0.0020 |
|
0.6362 |
0.0783 |
-0.0096 |
O2 |
-0.6104 |
-0.8571 |
0.0813 |
|
-0.6189 |
-0.8508 |
0.0828 |
O3 |
-1.7680 |
0.0053 |
-0.1555 |
|
-1.7697 |
0.0262 |
-0.1327 |
O4 |
1.6818 |
-0.5668 |
-0.0299 |
|
1.6748 |
-0.5853 |
-0.0557 |
O5 |
0.3782 |
1.2928 |
0.0120 |
|
0.3928 |
1.2884 |
0.0167 |
H6 |
-1.9007 |
0.4077 |
0.7511 |
|
-1.8863 |
0.4232 |
0.7785 |
Atom - Atom Distances (Å)
|
N1 |
O2 |
O3 |
O4 |
O5 |
H6 |
N1 |
|
1.5643 |
2.4096 |
1.2333 |
1.2346 |
2.6652 |
O2 |
1.5643 |
|
1.4628 |
2.3132 |
2.3673 |
1.9270 |
O3 |
2.4096 |
1.4628 |
| 3.4992 |
2.5083 |
1.0007 |
O4 |
1.2333 |
2.3132 |
3.4992 |
| 2.2715 |
3.7940 |
O5 |
1.2346 |
2.3673 |
2.5083 |
2.2715 |
| 2.5540 |
H6 |
2.6652 |
1.9270 |
1.0007 |
3.7940 |
2.5540 |
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Maximum atom distance is 3.7940Å
between atoms O4 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N1 |
O2 |
O3 |
105.452 |
|
O2 |
N1 |
O4 |
110.997 |
O2 |
N1 |
O5 |
115.004 |
|
O4 |
N1 |
O5 |
133.961 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O2 |
O3 |
H6 |
101.268 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.