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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 H2OHCOOH (Water formic acid dimer 1)
1A C1
1910171554
InChI=1S/CH4O3/c2-1-4-5-3/h1,3-4H INChIKey=BGRYVUXAGIVYCH-UHFFFAOYSA-N
PBEPBEultrafine/6-31G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
1.8395 |
0.4886 |
-0.1979 |
|
-1.8365 |
0.4958 |
-0.2075 |
| O2 |
2.3750 |
-0.3253 |
-0.0935 |
|
-2.3761 |
-0.3150 |
-0.1000 |
| O3 |
-0.2448 |
0.9680 |
0.0103 |
|
0.2492 |
0.9669 |
0.0052 |
| H4 |
2.6282 |
-0.2965 |
0.8499 |
|
-2.6326 |
-0.2792 |
0.8423 |
| H5 |
-1.0094 |
1.5923 |
0.0120 |
|
1.0166 |
1.5877 |
0.0058 |
| C6 |
-0.7870 |
-0.2895 |
-0.0024 |
|
0.7857 |
-0.2931 |
0.0022 |
| O7 |
-1.9777 |
-0.5209 |
0.0045 |
|
1.9753 |
-0.5299 |
0.0149 |
| H8 |
0.0439 |
-1.0224 |
-0.0205 |
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-0.0485 |
-1.0223 |
-0.0143 |
Atom - Atom Distances (Å)
| |
H1 |
O2 |
O3 |
H4 |
H5 |
C6 |
O7 |
H8 |
| H1 |
|
0.9798 |
2.1487 |
1.5285 |
3.0624 |
2.7463 |
3.9536 |
2.3534 |
| O2 |
0.9798 |
| 2.9234 |
0.9772 |
3.8913 |
3.1635 |
4.3582 |
2.4342 |
| O3 |
2.1487 |
2.9234 |
| 3.2493 |
0.9871 |
1.3694 |
2.2847 |
2.0114 |
| H4 |
1.5285 |
0.9772 |
3.2493 |
| 4.1835 |
3.5200 |
4.6883 |
2.8219 |
| H5 |
3.0624 |
3.8913 |
0.9871 |
4.1835 |
| 1.8949 |
2.3244 |
2.8190 |
| C6 |
2.7463 |
3.1635 |
1.3694 |
3.5200 |
1.8949 |
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1.2130 |
1.1082 |
| O7 |
3.9536 |
4.3582 |
2.2847 |
4.6883 |
2.3244 |
1.2130 |
| 2.0831 |
| H8 |
2.3534 |
2.4342 |
2.0114 |
2.8219 |
2.8190 |
1.1082 |
2.0831 |
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Maximum atom distance is 4.6883Å
between atoms H4 and O7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O3 |
C6 |
O7 |
124.321 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
O2 |
H4 |
102.710 |
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H1 |
O3 |
H5 |
153.203 |
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H1 |
O3 |
C6 |
100.273 |
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O2 |
H1 |
O3 |
134.838 |
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O3 |
C6 |
H8 |
108.091 |
|
H5 |
O3 |
C6 |
105.902 |
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O7 |
C6 |
H8 |
127.588 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.