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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 HCOO (formate neutral radical)
2A' CS
1910171554
InChI=1S/CHO2/c2-1-3/h1H INChIKey=JRCLCXAVSVCEQC-UHFFFAOYSA-N
PBEPBE/3-21G
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.4436 |
0.0000 |
|
0.0000 |
0.4436 |
0.0000 |
H2 |
-0.0000 |
1.5447 |
0.0000 |
|
0.0001 |
1.5447 |
0.0000 |
O3 |
1.0820 |
-0.2628 |
0.0000 |
|
1.0820 |
-0.2629 |
0.0000 |
O4 |
-1.0820 |
-0.2629 |
0.0000 |
|
-1.0820 |
-0.2629 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
H2 |
O3 |
O4 |
C1 |
|
1.1011 |
1.2922 |
1.2923 |
H2 |
1.1011 |
| 2.1066 |
2.1067 |
O3 |
1.2922 |
2.1066 |
| 2.1640 |
O4 |
1.2923 |
2.1067 |
2.1640 |
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Maximum atom distance is 2.1640Å
between atoms O3 and O4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O3 |
C1 |
O4 |
113.714 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
H2 |
C1 |
O3 |
123.141 |
|
H2 |
C1 |
O4 |
123.145 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.