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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 HCOOHH2O (Formic acid water dimer)
1A C1
1910171554
InChI=1S/CH4O3/c2-1-4-5-3/h1H,3H2 INChIKey=BPUQYVNUHKNCFS-UHFFFAOYSA-N
HF_cp_opt/6-31G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
0.3427 |
0.9651 |
0.0001 |
|
-0.3231 |
0.9718 |
-0.0047 |
| O2 |
-0.6098 |
1.1118 |
0.0065 |
|
0.6322 |
1.0992 |
0.0029 |
| O3 |
1.9742 |
0.0059 |
-0.0768 |
|
-1.9746 |
0.0458 |
0.0477 |
| C4 |
-1.2362 |
-0.0391 |
0.0053 |
|
1.2351 |
-0.0641 |
0.0129 |
| O5 |
-0.7187 |
-1.1103 |
0.0070 |
|
0.6961 |
-1.1246 |
0.0032 |
| H6 |
-2.3105 |
0.1046 |
0.0043 |
|
2.3119 |
0.0579 |
0.0297 |
| H7 |
2.7042 |
-0.0660 |
0.5226 |
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-2.6970 |
-0.0113 |
-0.5624 |
| H8 |
1.5148 |
-0.8278 |
-0.0524 |
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-1.5318 |
-0.7970 |
0.0298 |
Atom - Atom Distances (Å)
| |
H1 |
O2 |
O3 |
C4 |
O5 |
H6 |
H7 |
H8 |
| H1 |
|
0.9637 |
1.8941 |
1.8712 |
2.3311 |
2.7892 |
2.6292 |
2.1427 |
| O2 |
0.9637 |
| 2.8119 |
1.3103 |
2.2247 |
1.9765 |
3.5547 |
2.8774 |
| O3 |
1.8941 |
2.8119 |
| 3.2117 |
2.9162 |
4.2865 |
0.9473 |
0.9522 |
| C4 |
1.8712 |
1.3103 |
3.2117 |
|
1.1896 |
1.0839 |
3.9743 |
2.8624 |
| O5 |
2.3311 |
2.2247 |
2.9162 |
1.1896 |
| 2.0024 |
3.6156 |
2.2521 |
| H6 |
2.7892 |
1.9765 |
4.2865 |
1.0839 |
2.0024 |
| 5.0442 |
3.9377 |
| H7 |
2.6292 |
3.5547 |
0.9473 |
3.9743 |
3.6156 |
5.0442 |
|
1.5250 |
| H8 |
2.1427 |
2.8774 |
0.9522 |
2.8624 |
2.2521 |
3.9377 |
1.5250 |
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Maximum atom distance is 5.0442Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C4 |
O5 |
125.655 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
O2 |
C4 |
109.805 |
|
H1 |
O3 |
H7 |
132.574 |
|
H1 |
O3 |
H8 |
91.539 |
|
O2 |
H1 |
O3 |
158.219 |
|
O2 |
C4 |
H6 |
110.938 |
|
O5 |
C4 |
H6 |
123.407 |
|
H7 |
O3 |
H8 |
106.806 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.