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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 HCOOHH2O (Formic acid water dimer)
1A C1
1910171554
InChI=1S/CH4O3/c2-1-4-5-3/h1H,3H2 INChIKey=BPUQYVNUHKNCFS-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 |
0.4351 |
0.9460 |
-0.0066 |
|
-0.4181 |
0.9536 |
-0.0003 |
| O2 |
-0.5545 |
1.1393 |
0.0049 |
|
0.5748 |
1.1292 |
0.0040 |
| O3 |
1.8690 |
-0.0082 |
-0.0965 |
|
-1.8701 |
0.0254 |
0.0666 |
| C4 |
-1.1861 |
-0.0317 |
0.0102 |
|
1.1853 |
-0.0530 |
0.0088 |
| O5 |
-0.6566 |
-1.1328 |
0.0023 |
|
0.6361 |
-1.1444 |
0.0082 |
| H6 |
-2.2827 |
0.1101 |
0.0240 |
|
2.2844 |
0.0691 |
0.0125 |
| H7 |
2.4523 |
-0.0798 |
0.6743 |
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-2.4422 |
-0.0359 |
-0.7134 |
| H8 |
1.2486 |
-0.7725 |
-0.0377 |
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-1.2627 |
-0.7500 |
0.0178 |
Atom - Atom Distances (Å)
| |
H1 |
O2 |
O3 |
C4 |
O5 |
H6 |
H7 |
H8 |
| H1 |
|
1.0083 |
1.7247 |
1.8932 |
2.3480 |
2.8436 |
2.3632 |
1.9016 |
| O2 |
1.0083 |
| 2.6833 |
1.3305 |
2.2744 |
2.0116 |
3.3128 |
2.6283 |
| O3 |
1.7247 |
2.6833 |
| 3.0570 |
2.7664 |
4.1551 |
0.9693 |
0.9862 |
| C4 |
1.8932 |
1.3305 |
3.0570 |
|
1.2218 |
1.1059 |
3.6988 |
2.5453 |
| O5 |
2.3480 |
2.2744 |
2.7664 |
1.2218 |
| 2.0469 |
3.3505 |
1.9394 |
| H6 |
2.8436 |
2.0116 |
4.1551 |
1.1059 |
2.0469 |
| 4.7832 |
3.6405 |
| H7 |
2.3632 |
3.3128 |
0.9693 |
3.6988 |
3.3505 |
4.7832 |
|
1.5607 |
| H8 |
1.9016 |
2.6283 |
0.9862 |
2.5453 |
1.9394 |
3.6405 |
1.5607 |
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Maximum atom distance is 4.7832Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C4 |
O5 |
125.976 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
O2 |
C4 |
107.285 |
|
H1 |
O3 |
H7 |
119.980 |
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H1 |
O3 |
H8 |
84.416 |
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O2 |
H1 |
O3 |
157.308 |
|
O2 |
C4 |
H6 |
110.972 |
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O5 |
C4 |
H6 |
123.052 |
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H7 |
O3 |
H8 |
105.897 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.