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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
PBEPBE_cp_opt/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 |
0.4288 |
0.9509 |
-0.0032 |
|
-0.4117 |
0.9584 |
-0.0036 |
| O2 |
-0.5603 |
1.1392 |
0.0055 |
|
0.5807 |
1.1289 |
0.0034 |
| O3 |
1.8753 |
-0.0059 |
-0.0964 |
|
-1.8764 |
0.0277 |
0.0665 |
| C4 |
-1.1888 |
-0.0339 |
0.0094 |
|
1.1880 |
-0.0552 |
0.0096 |
| O5 |
-0.6571 |
-1.1334 |
0.0028 |
|
0.6366 |
-1.1450 |
0.0076 |
| H6 |
-2.2858 |
0.1062 |
0.0203 |
|
2.2873 |
0.0651 |
0.0162 |
| H7 |
2.4684 |
-0.0802 |
0.6663 |
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-2.4585 |
-0.0361 |
-0.7056 |
| H8 |
1.2588 |
-0.7722 |
-0.0350 |
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-1.2729 |
-0.7494 |
0.0150 |
Atom - Atom Distances (Å)
| |
H1 |
O2 |
O3 |
C4 |
O5 |
H6 |
H7 |
H8 |
| H1 |
|
1.0070 |
1.7368 |
1.8939 |
2.3502 |
2.8431 |
2.3814 |
1.9128 |
| O2 |
1.0070 |
| 2.6933 |
1.3309 |
2.2747 |
2.0111 |
3.3311 |
2.6390 |
| O3 |
1.7368 |
2.6933 |
| 3.0661 |
2.7738 |
4.1642 |
0.9690 |
0.9853 |
| C4 |
1.8939 |
1.3309 |
3.0661 |
|
1.2213 |
1.1059 |
3.7160 |
2.5570 |
| O5 |
2.3502 |
2.2747 |
2.7738 |
1.2213 |
| 2.0468 |
3.3642 |
1.9501 |
| H6 |
2.8431 |
2.0111 |
4.1642 |
1.1059 |
2.0468 |
| 4.8014 |
3.6522 |
| H7 |
2.3814 |
3.3311 |
0.9690 |
3.7160 |
3.3642 |
4.8014 |
|
1.5600 |
| H8 |
1.9128 |
2.6390 |
0.9853 |
2.5570 |
1.9501 |
3.6522 |
1.5600 |
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Maximum atom distance is 4.8014Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C4 |
O5 |
126.007 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
O2 |
C4 |
107.404 |
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H1 |
O3 |
H7 |
120.644 |
|
H1 |
O3 |
H8 |
84.493 |
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O2 |
H1 |
O3 |
157.161 |
|
O2 |
C4 |
H6 |
110.905 |
|
O5 |
C4 |
H6 |
123.088 |
|
H7 |
O3 |
H8 |
105.916 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.