|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for HCOO (formate neutral radical)
2A' CS
1910171554
InChI=1S/CHO2/c2-1-3/h1H INChIKey=JRCLCXAVSVCEQC-UHFFFAOYSA-N
MP3/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.3630 |
0.0000 |
|
-0.0396 |
-0.3609 |
0.0000 |
| H2 |
-0.3233 |
1.4199 |
0.0000 |
|
0.1664 |
-1.4467 |
0.0000 |
| O3 |
1.1314 |
-0.0351 |
0.0000 |
|
-1.1208 |
0.1584 |
0.0000 |
| O4 |
-1.0910 |
-0.4147 |
0.0000 |
|
1.1297 |
0.2931 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
O3 |
O4 |
| C1 |
|
1.1053 |
1.1994 |
1.3398 |
| H2 |
1.1053 |
| 2.0575 |
1.9887 |
| O3 |
1.1994 |
2.0575 |
| 2.2545 |
| O4 |
1.3398 |
1.9887 |
2.2545 |
|
Maximum atom distance is 2.2545Å
between atoms O3 and O4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O3 |
C1 |
O4 |
125.131 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H2 |
C1 |
O3 |
126.397 |
|
H2 |
C1 |
O4 |
108.472 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.