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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
PBEPBE/Def2TZVPP
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
0.4001 |
0.9753 |
-0.0061 |
|
0.4179 |
0.9678 |
-0.0005 |
| O2 |
-0.5863 |
1.1404 |
0.0054 |
|
-0.5654 |
1.1510 |
-0.0050 |
| O3 |
1.8639 |
0.0103 |
-0.0876 |
|
1.8649 |
-0.0238 |
-0.0576 |
| C4 |
-1.1872 |
-0.0489 |
0.0109 |
|
-1.1879 |
-0.0272 |
-0.0082 |
| O5 |
-0.6375 |
-1.1390 |
-0.0008 |
|
-0.6581 |
-1.1272 |
-0.0101 |
| H6 |
-2.2861 |
0.0730 |
0.0275 |
|
-2.2845 |
0.1147 |
-0.0094 |
| H7 |
2.5762 |
-0.0557 |
0.5643 |
|
2.5654 |
-0.1021 |
0.6057 |
| H8 |
1.3127 |
-0.7933 |
0.0130 |
|
1.2976 |
-0.8171 |
0.0348 |
Atom - Atom Distances (Å)
| |
H1 |
O2 |
O3 |
C4 |
O5 |
H6 |
H7 |
H8 |
| H1 |
|
1.0003 |
1.7551 |
1.8891 |
2.3552 |
2.8339 |
2.4746 |
1.9902 |
| O2 |
1.0003 |
| 2.6999 |
1.3325 |
2.2800 |
2.0073 |
3.4271 |
2.7103 |
| O3 |
1.7551 |
2.6999 |
| 3.0532 |
2.7542 |
4.1520 |
0.9679 |
0.9797 |
| C4 |
1.8891 |
1.3325 |
3.0532 |
|
1.2209 |
1.1058 |
3.8039 |
2.6083 |
| O5 |
2.3552 |
2.2800 |
2.7542 |
1.2209 |
| 2.0463 |
3.4382 |
1.9806 |
| H6 |
2.8339 |
2.0073 |
4.1520 |
1.1058 |
2.0463 |
| 4.8936 |
3.7016 |
| H7 |
2.4746 |
3.4271 |
0.9679 |
3.8039 |
3.4382 |
4.8936 |
|
1.5635 |
| H8 |
1.9902 |
2.7103 |
0.9797 |
2.6083 |
1.9806 |
3.7016 |
1.5635 |
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Maximum atom distance is 4.8936Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C4 |
O5 |
126.433 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
O2 |
C4 |
107.299 |
|
H1 |
O3 |
H7 |
128.321 |
|
H1 |
O3 |
H8 |
88.681 |
|
O2 |
H1 |
O3 |
156.039 |
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O2 |
C4 |
H6 |
110.478 |
|
O5 |
C4 |
H6 |
123.089 |
|
H7 |
O3 |
H8 |
106.796 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.