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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
MP2/CEP-31G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.3779 |
0.0000 |
|
0.0824 |
0.3688 |
0.0000 |
| H2 |
-0.3745 |
1.4300 |
0.0000 |
|
-0.0538 |
1.4772 |
0.0000 |
| O3 |
1.1769 |
0.0133 |
0.0000 |
|
1.1515 |
-0.2436 |
0.0000 |
| O4 |
-1.1301 |
-0.4754 |
0.0000 |
|
-1.2066 |
-0.2176 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
O3 |
O4 |
| C1 |
|
1.1168 |
1.2321 |
1.4161 |
| H2 |
1.1168 |
| 2.1009 |
2.0497 |
| O3 |
1.2321 |
2.1009 |
| 2.3582 |
| O4 |
1.4161 |
2.0497 |
2.3582 |
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Maximum atom distance is 2.3582Å
between atoms O3 and O4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O3 |
C1 |
O4 |
125.735 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H2 |
C1 |
O3 |
126.805 |
|
H2 |
C1 |
O4 |
107.460 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.