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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
CCSD(T)/6-31G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
0.4012 |
0.9623 |
-0.0421 |
|
-0.3830 |
0.9699 |
0.0365 |
| O2 |
-0.5789 |
1.1417 |
-0.0025 |
|
0.6009 |
1.1302 |
0.0104 |
| O3 |
1.9259 |
-0.0016 |
-0.0908 |
|
-1.9266 |
0.0359 |
0.0641 |
| C4 |
-1.2062 |
-0.0369 |
0.0178 |
|
1.2053 |
-0.0603 |
-0.0011 |
| O5 |
-0.6726 |
-1.1381 |
-0.0018 |
|
0.6502 |
-1.1510 |
0.0112 |
| H6 |
-2.2965 |
0.1026 |
0.0572 |
|
2.2986 |
0.0580 |
-0.0255 |
| H7 |
2.3907 |
-0.0690 |
0.7605 |
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-2.3809 |
-0.0228 |
-0.7935 |
| H8 |
1.3460 |
-0.7909 |
-0.1216 |
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-1.3627 |
-0.7646 |
0.1030 |
Atom - Atom Distances (Å)
| |
H1 |
O2 |
O3 |
C4 |
O5 |
H6 |
H7 |
H8 |
| H1 |
|
0.9972 |
1.8044 |
1.8936 |
2.3594 |
2.8331 |
2.3803 |
1.9932 |
| O2 |
0.9972 |
| 2.7548 |
1.3353 |
2.2818 |
2.0083 |
3.2965 |
2.7303 |
| O3 |
1.8044 |
2.7548 |
| 3.1341 |
2.8375 |
4.2262 |
0.9723 |
0.9799 |
| C4 |
1.8936 |
1.3353 |
3.1341 |
|
1.2239 |
1.0999 |
3.6729 |
2.6649 |
| O5 |
2.3594 |
2.2818 |
2.8375 |
1.2239 |
| 2.0445 |
3.3329 |
2.0517 |
| H6 |
2.8331 |
2.0083 |
4.2262 |
1.0999 |
2.0445 |
| 4.7428 |
3.7547 |
| H7 |
2.3803 |
3.2965 |
0.9723 |
3.6729 |
3.3329 |
4.7428 |
|
1.5462 |
| H8 |
1.9932 |
2.7303 |
0.9799 |
2.6649 |
2.0517 |
3.7547 |
1.5462 |
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Maximum atom distance is 4.7428Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C4 |
O5 |
126.098 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
O2 |
C4 |
107.672 |
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H1 |
O3 |
H7 |
114.670 |
|
H1 |
O3 |
H8 |
86.051 |
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O2 |
H1 |
O3 |
158.071 |
|
O2 |
C4 |
H6 |
110.749 |
|
O5 |
C4 |
H6 |
123.153 |
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H7 |
O3 |
H8 |
104.752 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.