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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 H2CO3 (Carbonic acid)
1A1 C2V
1910171554
InChI=1S/CH2O3/c2-1(3)4/h(H2,2,3,4) INChIKey=BVKZGUZCCUSVTD-UHFFFAOYSA-N
mPW1PW91/6-311G*
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.0982 |
|
0.0000 |
0.0982 |
0.0000 |
| O2 |
0.0000 |
0.0000 |
1.2983 |
|
0.0000 |
1.2983 |
0.0000 |
| O3 |
0.0000 |
1.0828 |
-0.6753 |
|
1.0828 |
-0.6753 |
0.0000 |
| O4 |
0.0000 |
-1.0828 |
-0.6753 |
|
-1.0828 |
-0.6753 |
0.0000 |
| H5 |
0.0000 |
1.8425 |
-0.0853 |
|
1.8425 |
-0.0853 |
0.0000 |
| H6 |
0.0000 |
-1.8425 |
-0.0853 |
|
-1.8425 |
-0.0853 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
O3 |
O4 |
H5 |
H6 |
| C1 |
|
1.2001 |
1.3307 |
1.3307 |
1.8516 |
1.8516 |
| O2 |
1.2001 |
| 2.2512 |
2.2512 |
2.3042 |
2.3042 |
| O3 |
1.3307 |
2.2512 |
| 2.1656 |
0.9619 |
2.9842 |
| O4 |
1.3307 |
2.2512 |
2.1656 |
| 2.9842 |
0.9619 |
| H5 |
1.8516 |
2.3042 |
0.9619 |
2.9842 |
| 3.6850 |
| H6 |
1.8516 |
2.3042 |
2.9842 |
0.9619 |
3.6850 |
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Maximum atom distance is 3.6850Å
between atoms H5 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
O3 |
125.541 |
|
O2 |
C1 |
O4 |
125.541 |
|
O3 |
C1 |
O4 |
108.917 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O3 |
H5 |
106.624 |
|
C1 |
O4 |
H6 |
106.624 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.