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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 H2OHCOOH (Water formic acid dimer 1)
1A C1
1910171554
InChI=1S/CH4O3/c2-1-4-5-3/h1,3-4H INChIKey=BGRYVUXAGIVYCH-UHFFFAOYSA-N
PBEPBE/6-31G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
1.8382 |
0.4884 |
-0.1953 |
|
-1.8358 |
0.5055 |
0.1734 |
| O2 |
2.3747 |
-0.3251 |
-0.0937 |
|
-2.3782 |
-0.3044 |
0.0742 |
| O3 |
-0.2445 |
0.9678 |
0.0103 |
|
0.2528 |
0.9656 |
-0.0168 |
| H4 |
2.6311 |
-0.2974 |
0.8489 |
|
-2.6255 |
-0.2832 |
-0.8710 |
| H5 |
-1.0090 |
1.5923 |
0.0117 |
|
1.0224 |
1.5836 |
-0.0166 |
| C6 |
-0.7871 |
-0.2895 |
-0.0023 |
|
0.7846 |
-0.2960 |
0.0124 |
| O7 |
-1.9779 |
-0.5206 |
0.0045 |
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1.9734 |
-0.5371 |
0.0190 |
| H8 |
0.0437 |
-1.0227 |
-0.0201 |
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-0.0525 |
-1.0220 |
0.0290 |
Atom - Atom Distances (Å)
| |
H1 |
O2 |
O3 |
H4 |
H5 |
C6 |
O7 |
H8 |
| H1 |
|
0.9798 |
2.1471 |
1.5286 |
3.0607 |
2.7450 |
3.9523 |
2.3526 |
| O2 |
0.9798 |
| 2.9228 |
0.9772 |
3.8906 |
3.1634 |
4.3581 |
2.4343 |
| O3 |
2.1471 |
2.9228 |
| 3.2517 |
0.9871 |
1.3695 |
2.2847 |
2.0114 |
| H4 |
1.5286 |
0.9772 |
3.2517 |
| 4.1860 |
3.5227 |
4.6910 |
2.8242 |
| H5 |
3.0607 |
3.8906 |
0.9871 |
4.1860 |
| 1.8949 |
2.3245 |
2.8190 |
| C6 |
2.7450 |
3.1634 |
1.3695 |
3.5227 |
1.8949 |
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1.2130 |
1.1082 |
| O7 |
3.9523 |
4.3581 |
2.2847 |
4.6910 |
2.3245 |
1.2130 |
| 2.0831 |
| H8 |
2.3526 |
2.4343 |
2.0114 |
2.8242 |
2.8190 |
1.1082 |
2.0831 |
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Maximum atom distance is 4.6910Å
between atoms H4 and O7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O3 |
C6 |
O7 |
124.321 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
O2 |
H4 |
102.716 |
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H1 |
O3 |
H5 |
153.205 |
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H1 |
O3 |
C6 |
100.281 |
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O2 |
H1 |
O3 |
134.961 |
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O3 |
C6 |
H8 |
108.091 |
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H5 |
O3 |
C6 |
105.902 |
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O7 |
C6 |
H8 |
127.588 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.