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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
MP2/6-31+G**
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
0.3878 |
0.9694 |
0.0025 |
|
0.4066 |
0.9616 |
0.0069 |
| O2 |
-0.5855 |
1.1411 |
0.0070 |
|
-0.5631 |
1.1523 |
-0.0014 |
| O3 |
1.9062 |
0.0042 |
-0.0810 |
|
1.9068 |
-0.0331 |
-0.0560 |
| C4 |
-1.2159 |
-0.0378 |
0.0063 |
|
-1.2164 |
-0.0140 |
-0.0096 |
| O5 |
-0.6792 |
-1.1401 |
0.0048 |
|
-0.7014 |
-1.1266 |
-0.0033 |
| H6 |
-2.2984 |
0.1040 |
0.0080 |
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-2.2958 |
0.1489 |
-0.0222 |
| H7 |
2.6593 |
-0.0571 |
0.5172 |
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2.6507 |
-0.1086 |
0.5520 |
| H8 |
1.4148 |
-0.8310 |
-0.0126 |
|
1.3983 |
-0.8585 |
0.0065 |
Atom - Atom Distances (Å)
| |
H1 |
O2 |
O3 |
C4 |
O5 |
H6 |
H7 |
H8 |
| H1 |
|
0.9883 |
1.8012 |
1.8937 |
2.3640 |
2.8221 |
2.5453 |
2.0727 |
| O2 |
0.9883 |
| 2.7402 |
1.3368 |
2.2831 |
2.0024 |
3.4964 |
2.8090 |
| O3 |
1.8012 |
2.7402 |
| 3.1236 |
2.8287 |
4.2067 |
0.9637 |
0.9715 |
| C4 |
1.8937 |
1.3368 |
3.1236 |
|
1.2260 |
1.0918 |
3.9087 |
2.7477 |
| O5 |
2.3640 |
2.2831 |
2.8287 |
1.2260 |
| 2.0419 |
3.5470 |
2.1168 |
| H6 |
2.8221 |
2.0024 |
4.2067 |
1.0918 |
2.0419 |
| 4.9864 |
3.8291 |
| H7 |
2.5453 |
3.4964 |
0.9637 |
3.9087 |
3.5470 |
4.9864 |
|
1.5583 |
| H8 |
2.0727 |
2.8090 |
0.9715 |
2.7477 |
2.1168 |
3.8291 |
1.5583 |
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Maximum atom distance is 4.9864Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C4 |
O5 |
125.907 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
O2 |
C4 |
108.130 |
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H1 |
O3 |
H7 |
131.612 |
|
H1 |
O3 |
H8 |
91.773 |
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O2 |
H1 |
O3 |
157.445 |
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O2 |
C4 |
H6 |
110.674 |
|
O5 |
C4 |
H6 |
123.419 |
|
H7 |
O3 |
H8 |
107.271 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.