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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
B3LYP/aug-cc-pVTZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
0.4014 |
0.9651 |
0.0025 |
|
-0.3827 |
0.9726 |
-0.0078 |
| O2 |
-0.5747 |
1.1307 |
0.0069 |
|
0.5964 |
1.1194 |
0.0012 |
| O3 |
1.8979 |
-0.0014 |
-0.0901 |
|
-1.8986 |
0.0351 |
0.0642 |
| C4 |
-1.2019 |
-0.0376 |
0.0075 |
|
1.2010 |
-0.0608 |
0.0089 |
| O5 |
-0.6718 |
-1.1256 |
0.0040 |
|
0.6500 |
-1.1383 |
0.0050 |
| H6 |
-2.2888 |
0.1012 |
0.0124 |
|
2.2903 |
0.0571 |
0.0190 |
| H7 |
2.5625 |
-0.0842 |
0.5999 |
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-2.5552 |
-0.0349 |
-0.6349 |
| H8 |
1.3251 |
-0.7854 |
-0.0260 |
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-1.3402 |
-0.7598 |
0.0077 |
Atom - Atom Distances (Å)
| |
H1 |
O2 |
O3 |
C4 |
O5 |
H6 |
H7 |
H8 |
| H1 |
|
0.9901 |
1.7838 |
1.8911 |
2.3500 |
2.8256 |
2.4755 |
1.9795 |
| O2 |
0.9901 |
| 2.7211 |
1.3261 |
2.2583 |
1.9995 |
3.4161 |
2.6984 |
| O3 |
1.7838 |
2.7211 |
| 3.1015 |
2.8064 |
4.1892 |
0.9617 |
0.9731 |
| C4 |
1.8911 |
1.3261 |
3.1015 |
|
1.2102 |
1.0958 |
3.8111 |
2.6355 |
| O5 |
2.3500 |
2.2583 |
2.8064 |
1.2102 |
| 2.0297 |
3.4497 |
2.0259 |
| H6 |
2.8256 |
1.9995 |
4.1892 |
1.0958 |
2.0297 |
| 4.8903 |
3.7213 |
| H7 |
2.4755 |
3.4161 |
0.9617 |
3.8111 |
3.4497 |
4.8903 |
|
1.5539 |
| H8 |
1.9795 |
2.6984 |
0.9731 |
2.6355 |
2.0259 |
3.7213 |
1.5539 |
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Maximum atom distance is 4.8903Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C4 |
O5 |
125.790 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
O2 |
C4 |
108.602 |
|
H1 |
O3 |
H7 |
126.099 |
|
H1 |
O3 |
H8 |
86.522 |
|
O2 |
H1 |
O3 |
156.623 |
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O2 |
C4 |
H6 |
110.950 |
|
O5 |
C4 |
H6 |
123.260 |
|
H7 |
O3 |
H8 |
106.870 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.