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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
B3LYP/aug-cc-pVTZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
1.9122 |
0.4845 |
-0.0000 |
|
1.9086 |
-0.4983 |
0.0001 |
| O2 |
2.4168 |
-0.3370 |
-0.0007 |
|
2.4191 |
0.3194 |
-0.0007 |
| O3 |
-0.2545 |
0.9115 |
0.0003 |
|
-0.2611 |
-0.9096 |
0.0005 |
| H4 |
3.3424 |
-0.0783 |
0.0024 |
|
3.3429 |
0.0541 |
0.0024 |
| H5 |
-0.9488 |
1.5888 |
-0.0013 |
|
-0.9603 |
-1.5819 |
-0.0010 |
| C6 |
-0.8586 |
-0.3009 |
0.0007 |
|
-0.8564 |
0.3071 |
0.0007 |
| O7 |
-2.0441 |
-0.4620 |
-0.0006 |
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-2.0407 |
0.4768 |
-0.0007 |
| H8 |
-0.0996 |
-1.0892 |
0.0025 |
|
-0.0917 |
1.0899 |
0.0022 |
Atom - Atom Distances (Å)
| |
H1 |
O2 |
O3 |
H4 |
H5 |
C6 |
O7 |
H8 |
| H1 |
|
0.9640 |
2.2083 |
1.5369 |
3.0667 |
2.8800 |
4.0679 |
2.5541 |
| O2 |
0.9640 |
| 2.9486 |
0.9611 |
3.8776 |
3.2756 |
4.4626 |
2.6264 |
| O3 |
2.2083 |
2.9486 |
| 3.7306 |
0.9700 |
1.3546 |
2.2559 |
2.0067 |
| H4 |
1.5369 |
0.9611 |
3.7306 |
| 4.6036 |
4.2069 |
5.4001 |
3.5873 |
| H5 |
3.0667 |
3.8776 |
0.9700 |
4.6036 |
| 1.8919 |
2.3250 |
2.8095 |
| C6 |
2.8800 |
3.2756 |
1.3546 |
4.2069 |
1.8919 |
|
1.1963 |
1.0944 |
| O7 |
4.0679 |
4.4626 |
2.2559 |
5.4001 |
2.3250 |
1.1963 |
| 2.0432 |
| H8 |
2.5541 |
2.6264 |
2.0067 |
3.5873 |
2.8095 |
1.0944 |
2.0432 |
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Maximum atom distance is 5.4001Å
between atoms H4 and O7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O3 |
C6 |
O7 |
124.228 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
O2 |
H4 |
105.948 |
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H1 |
O3 |
H5 |
146.856 |
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H1 |
O3 |
C6 |
105.340 |
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O2 |
H1 |
O3 |
132.709 |
|
O3 |
C6 |
H8 |
109.594 |
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H5 |
O3 |
C6 |
107.804 |
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O7 |
C6 |
H8 |
126.178 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.