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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
MP2/aug-cc-pVTZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
0.7319 |
0.4244 |
-0.0030 |
|
-0.7207 |
0.4431 |
-0.0104 |
| O2 |
-0.1877 |
0.7553 |
-0.0009 |
|
0.2071 |
0.7502 |
0.0043 |
| O3 |
2.4101 |
-0.2369 |
0.0005 |
|
-2.4152 |
-0.1747 |
-0.0300 |
| C4 |
-1.0247 |
-0.2939 |
-0.0010 |
|
1.0167 |
-0.3202 |
0.0105 |
| O5 |
-2.2231 |
-0.1813 |
0.0014 |
|
2.2176 |
-0.2385 |
0.0280 |
| H6 |
-0.5073 |
-1.2640 |
-0.0036 |
|
0.4746 |
-1.2766 |
-0.0022 |
| H7 |
2.9678 |
-0.0497 |
-0.7615 |
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-2.9584 |
0.0295 |
-0.7981 |
| H8 |
2.9614 |
-0.0450 |
0.7659 |
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-2.9709 |
0.0286 |
0.7293 |
Atom - Atom Distances (Å)
| |
H1 |
O2 |
O3 |
C4 |
O5 |
H6 |
H7 |
H8 |
| H1 |
|
0.9773 |
1.8038 |
1.8978 |
3.0165 |
2.0944 |
2.4081 |
2.4047 |
| O2 |
0.9773 |
| 2.7809 |
1.3422 |
2.2406 |
2.0445 |
3.3442 |
3.3385 |
| O3 |
1.8038 |
2.7809 |
| 3.4353 |
4.6336 |
3.0930 |
0.9626 |
0.9626 |
| C4 |
1.8978 |
1.3422 |
3.4353 |
|
1.2037 |
1.0995 |
4.0715 |
4.0668 |
| O5 |
3.0165 |
2.2406 |
4.6336 |
1.2037 |
| 2.0289 |
5.2483 |
5.2424 |
| H6 |
2.0944 |
2.0445 |
3.0930 |
1.0995 |
2.0289 |
| 3.7583 |
3.7564 |
| H7 |
2.4081 |
3.3442 |
0.9626 |
4.0715 |
5.2483 |
3.7583 |
|
1.5274 |
| H8 |
2.4047 |
3.3385 |
0.9626 |
4.0668 |
5.2424 |
3.7564 |
1.5274 |
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Maximum atom distance is 5.2483Å
between atoms O5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C4 |
O5 |
123.212 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
O2 |
C4 |
108.788 |
|
H1 |
O3 |
H7 |
117.783 |
|
H1 |
O3 |
H8 |
117.475 |
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O2 |
H1 |
O3 |
178.270 |
|
O2 |
C4 |
H6 |
113.349 |
|
O5 |
C4 |
H6 |
123.439 |
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H7 |
O3 |
H8 |
105.002 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.