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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 H2OHCOOH (Water formic acid dimer 2)
1A C1
1910171554
InChI=1S/CH4O3/c2-1-4-5-3/h1-3H INChIKey=PCNCOKRQLSLTAM-UHFFFAOYSA-N
TPSSh/cc-pVTZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
-1.8355 |
0.4366 |
-0.1234 |
|
1.8354 |
0.4422 |
0.1029 |
| O2 |
-2.4609 |
-0.2999 |
-0.0814 |
|
2.4624 |
-0.2929 |
0.0597 |
| O3 |
0.2219 |
0.9325 |
-0.0035 |
|
-0.2244 |
0.9320 |
-0.0005 |
| H4 |
-3.0136 |
-0.1160 |
0.6834 |
|
3.0072 |
-0.1126 |
-0.7116 |
| C5 |
0.6937 |
-0.1769 |
0.0020 |
|
-0.6932 |
-0.1788 |
0.0058 |
| O6 |
2.0018 |
-0.4515 |
0.0124 |
|
-2.0006 |
-0.4569 |
0.0098 |
| H7 |
0.0996 |
-1.0974 |
-0.0051 |
|
-0.0966 |
-1.0976 |
0.0131 |
| H8 |
2.4855 |
0.3896 |
0.0127 |
|
-2.4866 |
0.3830 |
0.0086 |
Atom - Atom Distances (Å)
| |
H1 |
O2 |
O3 |
H4 |
C5 |
O6 |
H7 |
H8 |
| H1 |
|
0.9671 |
2.1198 |
1.5311 |
2.6055 |
3.9411 |
2.4722 |
4.3234 |
| O2 |
0.9671 |
| 2.9534 |
0.9614 |
3.1581 |
4.4663 |
2.6829 |
4.9952 |
| O3 |
2.1198 |
2.9534 |
| 3.4699 |
1.2056 |
2.2547 |
2.0336 |
2.3278 |
| H4 |
1.5311 |
0.9614 |
3.4699 |
| 3.7699 |
5.0712 |
3.3360 |
5.5629 |
| C5 |
2.6055 |
3.1581 |
1.2056 |
3.7699 |
|
1.3367 |
1.0955 |
1.8793 |
| O6 |
3.9411 |
4.4663 |
2.2547 |
5.0712 |
1.3367 |
| 2.0089 |
0.9704 |
| H7 |
2.4722 |
2.6829 |
2.0336 |
3.3360 |
1.0955 |
2.0089 |
| 2.8114 |
| H8 |
4.3234 |
4.9952 |
2.3278 |
5.5629 |
1.8793 |
0.9704 |
2.8114 |
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Maximum atom distance is 5.5629Å
between atoms H4 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O3 |
C5 |
O6 |
124.891 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
O2 |
H4 |
105.111 |
|
H1 |
O3 |
C5 |
99.480 |
|
O2 |
H1 |
O3 |
143.455 |
|
O3 |
C5 |
H7 |
124.124 |
|
C5 |
O6 |
H8 |
108.046 |
|
O6 |
C5 |
H7 |
110.985 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.