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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
HF_cp_opt/aug-cc-pVTZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
0.3180 |
0.9789 |
0.0058 |
|
-0.3018 |
0.9840 |
0.0036 |
| O2 |
-0.6286 |
1.1076 |
0.0067 |
|
0.6468 |
1.0970 |
0.0120 |
| O3 |
1.9922 |
0.0114 |
-0.0685 |
|
-1.9911 |
0.0445 |
-0.0844 |
| C4 |
-1.2440 |
-0.0459 |
0.0045 |
|
1.2429 |
-0.0665 |
0.0144 |
| O5 |
-0.7192 |
-1.1073 |
0.0048 |
|
0.7007 |
-1.1190 |
0.0102 |
| H6 |
-2.3206 |
0.0854 |
0.0032 |
|
2.3216 |
0.0469 |
0.0216 |
| H7 |
2.7796 |
-0.0697 |
0.4394 |
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-2.7837 |
-0.0236 |
0.4173 |
| H8 |
1.5315 |
-0.8130 |
-0.0188 |
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-1.5446 |
-0.7875 |
-0.0312 |
Atom - Atom Distances (Å)
| |
H1 |
O2 |
O3 |
C4 |
O5 |
H6 |
H7 |
H8 |
| H1 |
|
0.9553 |
1.9351 |
1.8681 |
2.3298 |
2.7857 |
2.7105 |
2.1643 |
| O2 |
0.9553 |
| 2.8418 |
1.3073 |
2.2167 |
1.9768 |
3.6316 |
2.8906 |
| O3 |
1.9351 |
2.8418 |
| 3.2375 |
2.9341 |
4.3140 |
0.9405 |
0.9457 |
| C4 |
1.8681 |
1.3073 |
3.2375 |
|
1.1840 |
1.0846 |
4.0470 |
2.8796 |
| O5 |
2.3298 |
2.2167 |
2.9341 |
1.1840 |
| 1.9967 |
3.6752 |
2.2701 |
| H6 |
2.7857 |
1.9768 |
4.3140 |
1.0846 |
1.9967 |
| 5.1211 |
3.9555 |
| H7 |
2.7105 |
3.6316 |
0.9405 |
4.0470 |
3.6752 |
5.1211 |
|
1.5232 |
| H8 |
2.1643 |
2.8906 |
0.9457 |
2.8796 |
2.2701 |
3.9555 |
1.5232 |
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Maximum atom distance is 5.1211Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C4 |
O5 |
125.613 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
O2 |
C4 |
110.341 |
|
H1 |
O3 |
H7 |
138.302 |
|
H1 |
O3 |
H8 |
90.709 |
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O2 |
H1 |
O3 |
157.619 |
|
O2 |
C4 |
H6 |
111.128 |
|
O5 |
C4 |
H6 |
123.259 |
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H7 |
O3 |
H8 |
107.711 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.