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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_cp/6-31+G**
Point group is C1
| Atom |
Internal |
| x (Å) |
y (Å) |
z (Å) |
| H1 |
0.4456 |
0.9502 |
-0.0063 |
| O2 |
-0.5485 |
1.1453 |
0.0050 |
| O3 |
1.8555 |
-0.0080 |
-0.0925 |
| C4 |
-1.1877 |
-0.0278 |
0.0101 |
| O5 |
-0.6583 |
-1.1400 |
0.0032 |
| H6 |
-2.2856 |
0.1176 |
0.0226 |
| H7 |
2.5016 |
-0.0727 |
0.6322 |
| H8 |
1.2751 |
-0.8068 |
-0.0345 |
Atom - Atom Distances (Å)
| |
H1 |
O2 |
O3 |
C4 |
O5 |
H6 |
H7 |
H8 |
| H1 |
|
1.0131 |
1.7069 |
1.9038 |
2.3638 |
2.8554 |
2.3835 |
1.9432 |
| O2 |
1.0131 |
| 2.6682 |
1.3359 |
2.2879 |
2.0184 |
3.3437 |
2.6716 |
| O3 |
1.7069 |
2.6682 |
| 3.0450 |
2.7585 |
4.1446 |
0.9730 |
0.9890 |
| C4 |
1.9038 |
1.3359 |
3.0450 |
|
1.2318 |
1.1075 |
3.7416 |
2.5834 |
| O5 |
2.3638 |
2.2879 |
2.7585 |
1.2318 |
| 2.0567 |
3.3940 |
1.9622 |
| H6 |
2.8554 |
2.0184 |
4.1446 |
1.1075 |
2.0567 |
| 4.8295 |
3.6791 |
| H7 |
2.3835 |
3.3437 |
0.9730 |
3.7416 |
3.3940 |
4.8295 |
|
1.5772 |
| H8 |
1.9432 |
2.6716 |
0.9890 |
2.5834 |
1.9622 |
3.6791 |
1.5772 |
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Maximum atom distance is 4.8295Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.