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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
B3LYP/CEP-121G
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.1052 |
|
0.1052 |
0.0000 |
0.0000 |
| O2 |
0.0000 |
0.0000 |
1.3530 |
|
1.3530 |
0.0000 |
0.0000 |
| O3 |
0.0000 |
1.1192 |
-0.6983 |
|
-0.6983 |
0.0000 |
1.1192 |
| O4 |
0.0000 |
-1.1192 |
-0.6983 |
|
-0.6983 |
0.0000 |
-1.1192 |
| H5 |
0.0000 |
1.9276 |
-0.1410 |
|
-0.1410 |
0.0000 |
1.9276 |
| H6 |
0.0000 |
-1.9276 |
-0.1410 |
|
-0.1410 |
0.0000 |
-1.9276 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
O3 |
O4 |
H5 |
H6 |
| C1 |
|
1.2479 |
1.3778 |
1.3778 |
1.9432 |
1.9432 |
| O2 |
1.2479 |
| 2.3368 |
2.3368 |
2.4388 |
2.4388 |
| O3 |
1.3778 |
2.3368 |
| 2.2385 |
0.9819 |
3.0974 |
| O4 |
1.3778 |
2.3368 |
2.2385 |
| 3.0974 |
0.9819 |
| H5 |
1.9432 |
2.4388 |
0.9819 |
3.0974 |
| 3.8551 |
| H6 |
1.9432 |
2.4388 |
3.0974 |
0.9819 |
3.8551 |
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Maximum atom distance is 3.8551Å
between atoms H5 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
O3 |
125.674 |
|
O2 |
C1 |
O4 |
125.674 |
|
O3 |
C1 |
O4 |
108.651 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O3 |
H5 |
109.738 |
|
C1 |
O4 |
H6 |
109.738 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.