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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 HOONO2 (peroxy nitric acid)
1A C1
1910171554
InChI=1S/HNO4/c2-1(3)5-4/h4H INChIKey=UUZZMWZGAZGXSF-UHFFFAOYSA-N
PBEPBE/aug-cc-pVTZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.6593 |
0.0817 |
0.0001 |
|
-0.6599 |
-0.0759 |
0.0089 |
| O2 |
-0.6665 |
-0.7917 |
0.0294 |
|
0.6738 |
0.7857 |
0.0245 |
| O3 |
-1.7750 |
0.0542 |
-0.1253 |
|
1.7725 |
-0.0690 |
-0.1505 |
| O4 |
1.6157 |
-0.6389 |
-0.0023 |
|
-1.6098 |
0.6530 |
0.0239 |
| O5 |
0.4976 |
1.2664 |
-0.0016 |
|
-0.5087 |
-1.2620 |
-0.0017 |
| H6 |
-1.9886 |
0.3076 |
0.7979 |
|
1.9968 |
-0.3295 |
0.7682 |
Atom - Atom Distances (Å)
| |
N1 |
O2 |
O3 |
O4 |
O5 |
H6 |
| N1 |
|
1.5879 |
2.4377 |
1.1974 |
1.1958 |
2.7747 |
| O2 |
1.5879 |
|
1.4029 |
2.2875 |
2.3648 |
1.8834 |
| O3 |
2.4377 |
1.4029 |
| 3.4630 |
2.5786 |
0.9809 |
| O4 |
1.1974 |
2.2875 |
3.4630 |
| 2.2092 |
3.8114 |
| O5 |
1.1958 |
2.3648 |
2.5786 |
2.2092 |
| 2.7821 |
| H6 |
2.7747 |
1.8834 |
0.9809 |
3.8114 |
2.7821 |
|
Maximum atom distance is 3.8114Å
between atoms O4 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
O2 |
O3 |
109.027 |
|
O2 |
N1 |
O4 |
109.628 |
|
O2 |
N1 |
O5 |
115.599 |
|
O4 |
N1 |
O5 |
134.769 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
O3 |
H6 |
102.947 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.