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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 2)
1A C1
1910171554
InChI=1S/CH4O3/c2-1-4-5-3/h1-3H INChIKey=PCNCOKRQLSLTAM-UHFFFAOYSA-N
PBEPBEultrafine/6-311+G(3df,2pd)
Point group is C1
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
H1 |
-1.7439 |
0.3499 |
-0.0262 |
|
1.7436 |
-0.3505 |
-0.0356 |
O2 |
-2.4706 |
-0.3037 |
-0.0600 |
|
2.4703 |
0.3026 |
-0.0764 |
O3 |
0.1583 |
0.8623 |
-0.0065 |
|
-0.1586 |
-0.8623 |
-0.0023 |
H4 |
-3.2134 |
0.1267 |
0.3867 |
|
3.2157 |
-0.1262 |
0.3674 |
C5 |
0.7226 |
-0.2115 |
0.0230 |
|
-0.7224 |
0.2118 |
0.0266 |
O6 |
2.0566 |
-0.3756 |
0.0008 |
|
-2.0564 |
0.3763 |
0.0120 |
H7 |
0.2115 |
-1.1892 |
0.0721 |
|
-0.2107 |
1.1895 |
0.0689 |
H8 |
2.4557 |
0.5178 |
-0.0447 |
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-2.4561 |
-0.5172 |
-0.0276 |
Atom - Atom Distances (Å)
|
H1 |
O2 |
O3 |
H4 |
C5 |
O6 |
H7 |
H8 |
H1 |
|
0.9779 |
1.9701 |
1.5426 |
2.5301 |
3.8692 |
2.4904 |
4.2030 |
O2 |
0.9779 |
| 2.8764 |
0.9677 |
3.1957 |
4.5282 |
2.8276 |
4.9944 |
O3 |
1.9701 |
2.8764 |
| 3.4734 |
1.2134 |
2.2662 |
2.0537 |
2.3234 |
H4 |
1.5426 |
0.9677 |
3.4734 |
| 3.9673 |
5.3079 |
3.6825 |
5.6990 |
C5 |
2.5301 |
3.1957 |
1.2134 |
3.9673 |
|
1.3442 |
1.1043 |
1.8815 |
O6 |
3.8692 |
4.5282 |
2.2662 |
5.3079 |
1.3442 |
| 2.0177 |
0.9796 |
H7 |
2.4904 |
2.8276 |
2.0537 |
3.6825 |
1.1043 |
2.0177 |
| 2.8221 |
H8 |
4.2030 |
4.9944 |
2.3234 |
5.6990 |
1.8815 |
0.9796 |
2.8221 |
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Maximum atom distance is 5.6990Å
between atoms H4 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O3 |
C5 |
O6 |
124.691 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
H1 |
O2 |
H4 |
104.905 |
|
H1 |
O3 |
C5 |
102.656 |
O2 |
H1 |
O3 |
153.081 |
|
O3 |
C5 |
H7 |
124.701 |
C5 |
O6 |
H8 |
107.085 |
|
O6 |
C5 |
H7 |
110.608 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.