|
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 HCOOHH2O (Formic acid water dimer)
1A C1
1910171554
InChI=1S/CH4O3/c2-1-4-5-3/h1H,3H2 INChIKey=BPUQYVNUHKNCFS-UHFFFAOYSA-N
MP2_cp_opt/3-21G
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
-0.5420 |
0.8096 |
-0.0000 |
|
0.5587 |
0.7981 |
0.0081 |
| O2 |
0.4215 |
1.1437 |
-0.0000 |
|
-0.3976 |
1.1522 |
-0.0052 |
| O3 |
-1.9509 |
-0.1009 |
-0.0001 |
|
1.9482 |
-0.1415 |
0.0273 |
| C4 |
1.2728 |
0.0752 |
0.0000 |
|
-1.2708 |
0.1017 |
-0.0178 |
| O5 |
0.9381 |
-1.1217 |
0.0000 |
|
-0.9611 |
-1.1019 |
-0.0138 |
| H6 |
2.3047 |
0.4346 |
0.0000 |
|
-2.2949 |
0.4824 |
-0.0320 |
| H7 |
-2.9292 |
0.0010 |
0.0007 |
|
2.9283 |
-0.0599 |
0.0403 |
| H8 |
-1.7397 |
-1.0646 |
-0.0001 |
|
1.7170 |
-1.1006 |
0.0238 |
Atom - Atom Distances (Å)
| |
H1 |
O2 |
O3 |
C4 |
O5 |
H6 |
H7 |
H8 |
| H1 |
|
1.0198 |
1.6775 |
1.9577 |
2.4332 |
2.8713 |
2.5204 |
2.2242 |
| O2 |
1.0198 |
| 2.6791 |
1.3661 |
2.3235 |
2.0123 |
3.5402 |
3.0899 |
| O3 |
1.6775 |
2.6791 |
| 3.2285 |
3.0640 |
4.2891 |
0.9837 |
0.9866 |
| C4 |
1.9577 |
1.3661 |
3.2285 |
|
1.2428 |
1.0927 |
4.2027 |
3.2209 |
| O5 |
2.4332 |
2.3235 |
3.0640 |
1.2428 |
| 2.0711 |
4.0270 |
2.6784 |
| H6 |
2.8713 |
2.0123 |
4.2891 |
1.0927 |
2.0711 |
| 5.2518 |
4.3133 |
| H7 |
2.5204 |
3.5402 |
0.9837 |
4.2027 |
4.0270 |
5.2518 |
|
1.5971 |
| H8 |
2.2242 |
3.0899 |
0.9866 |
3.2209 |
2.6784 |
4.3133 |
1.5971 |
|
Maximum atom distance is 5.2518Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C4 |
O5 |
125.834 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
O2 |
C4 |
109.418 |
|
H1 |
O3 |
H7 |
141.176 |
|
H1 |
O3 |
H8 |
110.515 |
|
O2 |
H1 |
O3 |
166.253 |
|
O2 |
C4 |
H6 |
109.343 |
|
O5 |
C4 |
H6 |
124.823 |
|
H7 |
O3 |
H8 |
108.310 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.