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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
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 |
1.8801 |
0.4603 |
-0.0153 |
|
-1.8777 |
0.4699 |
-0.0023 |
| O2 |
2.4407 |
-0.3314 |
-0.0753 |
|
-2.4428 |
-0.3183 |
0.0625 |
| O3 |
-0.2443 |
0.9104 |
0.0120 |
|
0.2490 |
0.9090 |
-0.0203 |
| H4 |
3.2486 |
-0.1017 |
0.4066 |
|
-3.2463 |
-0.0898 |
-0.4272 |
| H5 |
-0.9477 |
1.5863 |
-0.0702 |
|
0.9553 |
1.5822 |
0.0592 |
| C6 |
-0.8645 |
-0.3029 |
0.0387 |
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0.8632 |
-0.3076 |
-0.0296 |
| O7 |
-2.0579 |
-0.4578 |
-0.0211 |
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2.0554 |
-0.4678 |
0.0399 |
| H8 |
-0.1014 |
-1.0976 |
0.1223 |
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0.0966 |
-1.0994 |
-0.1096 |
Atom - Atom Distances (Å)
| |
H1 |
O2 |
O3 |
H4 |
H5 |
C6 |
O7 |
H8 |
| H1 |
|
0.9720 |
2.1717 |
1.5384 |
3.0442 |
2.8492 |
4.0436 |
2.5243 |
| O2 |
0.9720 |
| 2.9596 |
0.9683 |
3.8934 |
3.3073 |
4.5007 |
2.6624 |
| O3 |
2.1717 |
2.9596 |
| 3.6579 |
0.9789 |
1.3628 |
2.2720 |
2.0161 |
| H4 |
1.5384 |
0.9683 |
3.6579 |
| 4.5481 |
4.1344 |
5.3356 |
3.5064 |
| H5 |
3.0442 |
3.8934 |
0.9789 |
4.5481 |
| 1.8941 |
2.3266 |
2.8208 |
| C6 |
2.8492 |
3.3073 |
1.3628 |
4.1344 |
1.8941 |
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1.2049 |
1.1050 |
| O7 |
4.0436 |
4.5007 |
2.2720 |
5.3356 |
2.3266 |
1.2049 |
| 2.0635 |
| H8 |
2.5243 |
2.6624 |
2.0161 |
3.5064 |
2.8208 |
1.1050 |
2.0635 |
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Maximum atom distance is 5.3356Å
between atoms H4 and O7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O3 |
C6 |
O7 |
124.348 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
O2 |
H4 |
104.912 |
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H1 |
O3 |
H5 |
147.658 |
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H1 |
O3 |
C6 |
105.124 |
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O2 |
H1 |
O3 |
137.209 |
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O3 |
C6 |
H8 |
109.113 |
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H5 |
O3 |
C6 |
106.818 |
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O7 |
C6 |
H8 |
126.539 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.