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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
PBEPBEultrafine_cp_opt/6-311+G(3df,2pd)
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
0.4292 |
0.9503 |
-0.0037 |
|
-0.4121 |
0.9579 |
-0.0032 |
| O2 |
-0.5599 |
1.1392 |
0.0054 |
|
0.5802 |
1.1290 |
0.0035 |
| O3 |
1.8752 |
-0.0062 |
-0.0965 |
|
-1.8763 |
0.0275 |
0.0666 |
| C4 |
-1.1888 |
-0.0337 |
0.0095 |
|
1.1880 |
-0.0550 |
0.0095 |
| O5 |
-0.6574 |
-1.1333 |
0.0027 |
|
0.6369 |
-1.1450 |
0.0077 |
| H6 |
-2.2857 |
0.1067 |
0.0208 |
|
2.2873 |
0.0657 |
0.0156 |
| H7 |
2.4672 |
-0.0797 |
0.6674 |
|
-2.4573 |
-0.0356 |
-0.7066 |
| H8 |
1.2587 |
-0.7724 |
-0.0351 |
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-1.2728 |
-0.7497 |
0.0150 |
Atom - Atom Distances (Å)
| |
H1 |
O2 |
O3 |
C4 |
O5 |
H6 |
H7 |
H8 |
| H1 |
|
1.0070 |
1.7362 |
1.8938 |
2.3500 |
2.8431 |
2.3801 |
1.9123 |
| O2 |
1.0070 |
| 2.6929 |
1.3309 |
2.2746 |
2.0112 |
3.3297 |
2.6388 |
| O3 |
1.7362 |
2.6929 |
| 3.0660 |
2.7739 |
4.1641 |
0.9692 |
0.9854 |
| C4 |
1.8938 |
1.3309 |
3.0660 |
|
1.2214 |
1.1059 |
3.7151 |
2.5570 |
| O5 |
2.3500 |
2.2746 |
2.7739 |
1.2214 |
| 2.0468 |
3.3638 |
1.9502 |
| H6 |
2.8431 |
2.0112 |
4.1641 |
1.1059 |
2.0468 |
| 4.8003 |
3.6523 |
| H7 |
2.3801 |
3.3297 |
0.9692 |
3.7151 |
3.3638 |
4.8003 |
|
1.5601 |
| H8 |
1.9123 |
2.6388 |
0.9854 |
2.5570 |
1.9502 |
3.6523 |
1.5601 |
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Maximum atom distance is 4.8003Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C4 |
O5 |
126.002 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
O2 |
C4 |
107.392 |
|
H1 |
O3 |
H7 |
120.557 |
|
H1 |
O3 |
H8 |
84.492 |
|
O2 |
H1 |
O3 |
157.197 |
|
O2 |
C4 |
H6 |
110.909 |
|
O5 |
C4 |
H6 |
123.089 |
|
H7 |
O3 |
H8 |
105.909 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.