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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
HF_cp/6-31G*
Point group is C1
Atom |
Internal |
x (Å) |
y (Å) |
z (Å) |
H1 |
0.3512 |
0.9724 |
-0.0286 |
O2 |
-0.6027 |
1.1122 |
0.0002 |
O3 |
1.9637 |
0.0041 |
-0.0832 |
C4 |
-1.2223 |
-0.0403 |
0.0143 |
O5 |
-0.7004 |
-1.1107 |
0.0016 |
H6 |
-2.2971 |
0.0949 |
0.0412 |
H7 |
2.5402 |
-0.0707 |
0.6656 |
H8 |
1.4542 |
-0.8009 |
-0.1127 |
Atom - Atom Distances (Å)
|
H1 |
O2 |
O3 |
C4 |
O5 |
H6 |
H7 |
H8 |
H1 |
|
0.9645 |
1.8817 |
1.8716 |
2.3336 |
2.7908 |
2.5222 |
2.0900 |
O2 |
0.9645 |
| 2.7967 |
1.3086 |
2.2251 |
1.9768 |
3.4234 |
2.8113 |
O3 |
1.8817 |
2.7967 |
| 3.1878 |
2.8892 |
4.2637 |
0.9480 |
0.9532 |
C4 |
1.8716 |
1.3086 |
3.1878 |
|
1.1909 |
1.0837 |
3.8185 |
2.7853 |
O5 |
2.3336 |
2.2251 |
2.8892 |
1.1909 |
| 2.0011 |
3.4675 |
2.1798 |
H6 |
2.7908 |
1.9768 |
4.2637 |
1.0837 |
2.0011 |
| 4.8802 |
3.8599 |
H7 |
2.5222 |
3.4234 |
0.9480 |
3.8185 |
3.4675 |
4.8802 |
|
1.5226 |
H8 |
2.0900 |
2.8113 |
0.9532 |
2.7853 |
2.1798 |
3.8599 |
1.5226 |
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Maximum atom distance is 4.8802Å
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.