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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
B3PW91/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.4348 |
0.0000 |
|
-0.0809 |
-0.4272 |
0.0000 |
| H2 |
-0.0016 |
1.5343 |
0.0000 |
|
-0.2841 |
-1.5078 |
0.0000 |
| O3 |
1.0444 |
-0.2579 |
0.0000 |
|
-0.9781 |
0.4479 |
0.0000 |
| O4 |
-1.0442 |
-0.2599 |
0.0000 |
|
1.0743 |
0.0610 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
O3 |
O4 |
| C1 |
|
1.0995 |
1.2532 |
1.2542 |
| H2 |
1.0995 |
| 2.0751 |
2.0752 |
| O3 |
1.2532 |
2.0751 |
| 2.0886 |
| O4 |
1.2542 |
2.0752 |
2.0886 |
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Maximum atom distance is 2.0886Å
between atoms O3 and O4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O3 |
C1 |
O4 |
112.810 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H2 |
C1 |
O3 |
123.638 |
|
H2 |
C1 |
O4 |
123.553 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.