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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
HF/6-31+G**
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
2.0218 |
0.5565 |
0.0001 |
|
-2.0143 |
0.5823 |
-0.0271 |
| O2 |
2.3840 |
-0.3161 |
0.0000 |
|
-2.3878 |
-0.2855 |
-0.0227 |
| O3 |
-0.3192 |
0.9443 |
-0.0000 |
|
0.3314 |
0.9400 |
-0.0056 |
| H4 |
3.3235 |
-0.2377 |
0.0002 |
|
-3.3261 |
-0.1950 |
-0.0334 |
| H5 |
-1.0301 |
1.5735 |
0.0002 |
|
1.0503 |
1.5601 |
-0.0038 |
| C6 |
-0.8230 |
-0.2863 |
-0.0001 |
|
0.8192 |
-0.2969 |
0.0115 |
| O7 |
-1.9830 |
-0.5219 |
0.0001 |
|
1.9760 |
-0.5473 |
0.0265 |
| H8 |
-0.0314 |
-1.0240 |
-0.0003 |
|
0.0182 |
-1.0243 |
0.0098 |
Atom - Atom Distances (Å)
| |
H1 |
O2 |
O3 |
H4 |
H5 |
C6 |
O7 |
H8 |
| H1 |
|
0.9448 |
2.3729 |
1.5248 |
3.2168 |
2.9670 |
4.1474 |
2.5910 |
| O2 |
0.9448 |
| 2.9826 |
0.9427 |
3.9021 |
3.2071 |
4.3719 |
2.5171 |
| O3 |
2.3729 |
2.9826 |
| 3.8296 |
0.9493 |
1.3297 |
2.2177 |
1.9892 |
| H4 |
1.5248 |
0.9427 |
3.8296 |
| 4.7153 |
4.1468 |
5.3141 |
3.4459 |
| H5 |
3.2168 |
3.9021 |
0.9493 |
4.7153 |
| 1.8713 |
2.3019 |
2.7829 |
| C6 |
2.9670 |
3.2071 |
1.3297 |
4.1468 |
1.8713 |
|
1.1837 |
1.0820 |
| O7 |
4.1474 |
4.3719 |
2.2177 |
5.3141 |
2.3019 |
1.1837 |
| 2.0152 |
| H8 |
2.5910 |
2.5171 |
1.9892 |
3.4459 |
2.7829 |
1.0820 |
2.0152 |
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Maximum atom distance is 5.3141Å
between atoms H4 and O7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O3 |
C6 |
O7 |
123.742 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
O2 |
H4 |
107.773 |
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H1 |
O3 |
H5 |
147.893 |
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H1 |
O3 |
C6 |
102.857 |
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O2 |
H1 |
O3 |
121.953 |
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O3 |
C6 |
H8 |
110.720 |
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H5 |
O3 |
C6 |
109.251 |
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O7 |
C6 |
H8 |
125.538 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.