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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
TPSSh/6-31+G**
Point group is C2v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.0000 |
0.1006 |
|
0.1006 |
0.0000 |
0.0000 |
O2 |
0.0000 |
0.0000 |
1.3156 |
|
1.3156 |
0.0000 |
0.0000 |
O3 |
0.0000 |
1.0872 |
-0.6830 |
|
-0.6830 |
0.0000 |
1.0872 |
O4 |
0.0000 |
-1.0872 |
-0.6830 |
|
-0.6830 |
0.0000 |
-1.0872 |
H5 |
0.0000 |
1.8621 |
-0.1008 |
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-0.1008 |
0.0000 |
1.8621 |
H6 |
0.0000 |
-1.8621 |
-0.1008 |
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-0.1008 |
0.0000 |
-1.8621 |
Atom - Atom Distances (Å)
|
C1 |
O2 |
O3 |
O4 |
H5 |
H6 |
C1 |
|
1.2150 |
1.3402 |
1.3402 |
1.8729 |
1.8729 |
O2 |
1.2150 |
| 2.2752 |
2.2752 |
2.3396 |
2.3396 |
O3 |
1.3402 |
2.2752 |
| 2.1745 |
0.9692 |
3.0062 |
O4 |
1.3402 |
2.2752 |
2.1745 |
| 3.0062 |
0.9692 |
H5 |
1.8729 |
2.3396 |
0.9692 |
3.0062 |
| 3.7242 |
H6 |
1.8729 |
2.3396 |
3.0062 |
0.9692 |
3.7242 |
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Maximum atom distance is 3.7242Å
between atoms H5 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O2 |
C1 |
O3 |
125.780 |
|
O2 |
C1 |
O4 |
125.780 |
O3 |
C1 |
O4 |
108.440 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
O3 |
H5 |
107.302 |
|
C1 |
O4 |
H6 |
107.302 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.