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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
B3LYP/6-31G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
1.8484 |
0.4863 |
-0.1762 |
|
1.8546 |
0.4672 |
-0.1619 |
| O2 |
2.3821 |
-0.3206 |
-0.0945 |
|
2.3799 |
-0.3434 |
-0.0640 |
| O3 |
-0.2489 |
0.9505 |
0.0103 |
|
-0.2402 |
0.9528 |
-0.0045 |
| H4 |
2.7323 |
-0.2749 |
0.8078 |
|
2.7207 |
-0.2894 |
0.8414 |
| H5 |
-0.9888 |
1.5888 |
0.0015 |
|
-0.9740 |
1.5976 |
-0.0296 |
| C6 |
-0.7994 |
-0.2921 |
0.0034 |
|
-0.8021 |
-0.2848 |
-0.0018 |
| O7 |
-1.9834 |
-0.5062 |
0.0027 |
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-1.9879 |
-0.4881 |
-0.0128 |
| H8 |
0.0068 |
-1.0366 |
-0.0017 |
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-0.0028 |
-1.0366 |
0.0115 |
Atom - Atom Distances (Å)
| |
H1 |
O2 |
O3 |
H4 |
H5 |
C6 |
O7 |
H8 |
| H1 |
|
0.9709 |
2.1561 |
1.5262 |
3.0490 |
2.7657 |
3.9623 |
2.3961 |
| O2 |
0.9709 |
| 2.9239 |
0.9690 |
3.8753 |
3.1831 |
4.3705 |
2.4826 |
| O3 |
2.1561 |
2.9239 |
| 3.3205 |
0.9772 |
1.3591 |
2.2651 |
2.0036 |
| H4 |
1.5262 |
0.9690 |
3.3205 |
| 4.2392 |
3.6223 |
4.7896 |
2.9435 |
| H5 |
3.0490 |
3.8753 |
0.9772 |
4.2392 |
| 1.8905 |
2.3192 |
2.8079 |
| C6 |
2.7657 |
3.1831 |
1.3591 |
3.6223 |
1.8905 |
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1.2032 |
1.0974 |
| O7 |
3.9623 |
4.3705 |
2.2651 |
4.7896 |
2.3192 |
1.2032 |
| 2.0597 |
| H8 |
2.3961 |
2.4826 |
2.0036 |
2.9435 |
2.8079 |
1.0974 |
2.0597 |
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Maximum atom distance is 4.7896Å
between atoms H4 and O7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O3 |
C6 |
O7 |
124.143 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
O2 |
H4 |
103.763 |
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H1 |
O3 |
H5 |
151.200 |
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H1 |
O3 |
C6 |
101.344 |
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O2 |
H1 |
O3 |
134.936 |
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O3 |
C6 |
H8 |
108.830 |
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H5 |
O3 |
C6 |
106.890 |
|
O7 |
C6 |
H8 |
127.027 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.