|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
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
HF/daug-cc-pVTZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
2.0709 |
0.5451 |
0.0019 |
|
2.0742 |
0.5324 |
0.0024 |
| O2 |
2.4604 |
-0.3128 |
0.0005 |
|
2.4584 |
-0.3279 |
0.0004 |
| O3 |
-0.3428 |
0.9330 |
-0.0012 |
|
-0.3371 |
0.9351 |
-0.0006 |
| H4 |
3.3928 |
-0.1893 |
0.0039 |
|
3.3916 |
-0.2100 |
0.0040 |
| H5 |
-1.0461 |
1.5664 |
0.0043 |
|
-1.0366 |
1.5728 |
0.0052 |
| C6 |
-0.8606 |
-0.2882 |
-0.0025 |
|
-0.8623 |
-0.2829 |
-0.0027 |
| O7 |
-2.0148 |
-0.5150 |
0.0024 |
|
-2.0179 |
-0.5027 |
0.0019 |
| H8 |
-0.0764 |
-1.0345 |
-0.0086 |
|
-0.0827 |
-1.0340 |
-0.0092 |
Atom - Atom Distances (Å)
| |
H1 |
O2 |
O3 |
H4 |
H5 |
C6 |
O7 |
H8 |
| H1 |
|
0.9422 |
2.4446 |
1.5122 |
3.2801 |
3.0476 |
4.2209 |
2.6656 |
| O2 |
0.9422 |
| 3.0675 |
0.9406 |
3.9783 |
3.3211 |
4.4797 |
2.6374 |
| O3 |
2.4446 |
3.0675 |
| 3.9005 |
0.9466 |
1.3264 |
2.2119 |
1.9854 |
| H4 |
1.5122 |
0.9406 |
3.9005 |
| 4.7735 |
4.2545 |
5.4174 |
3.5706 |
| H5 |
3.2801 |
3.9783 |
0.9466 |
4.7735 |
| 1.8639 |
2.2958 |
2.7758 |
| C6 |
3.0476 |
3.3211 |
1.3264 |
4.2545 |
1.8639 |
|
1.1763 |
1.0826 |
| O7 |
4.2209 |
4.4797 |
2.2119 |
5.4174 |
2.2958 |
1.1763 |
| 2.0069 |
| H8 |
2.6656 |
2.6374 |
1.9854 |
3.5706 |
2.7758 |
1.0826 |
2.0069 |
|
Maximum atom distance is 5.4174Å
between atoms H4 and O7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O3 |
C6 |
O7 |
124.096 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
O2 |
H4 |
106.872 |
|
H1 |
O3 |
H5 |
147.124 |
|
H1 |
O3 |
C6 |
103.848 |
|
O2 |
H1 |
O3 |
123.550 |
|
O3 |
C6 |
H8 |
110.601 |
|
H5 |
O3 |
C6 |
109.025 |
|
O7 |
C6 |
H8 |
125.304 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.