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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for HOCH2COOH (Hydroxyacetic acid)
1A C1
1910171554
InChI=1S/C2H4O3/c3-1-2(4)5/h3H,1H2,(H,4,5) INChIKey=AEMRFAOFKBGASW-UHFFFAOYSA-N
PM3
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.8203 |
-0.6444 |
0.2135 |
|
-0.8176 |
-0.6420 |
0.2305 |
| C2 |
0.5084 |
0.0760 |
0.0458 |
|
0.5090 |
0.0761 |
0.0382 |
| O3 |
1.5794 |
-0.7300 |
-0.1203 |
|
1.5773 |
-0.7321 |
-0.1348 |
| O4 |
0.7279 |
1.2738 |
0.0645 |
|
0.7293 |
1.2739 |
0.0429 |
| O5 |
-1.9083 |
0.1005 |
-0.2450 |
|
-1.9114 |
0.0994 |
-0.2202 |
| H6 |
-0.8685 |
-1.5683 |
-0.3902 |
|
-0.8744 |
-1.5714 |
-0.3639 |
| H7 |
-0.9431 |
-0.9196 |
1.2798 |
|
-0.9262 |
-0.9072 |
1.3008 |
| H8 |
-1.8808 |
0.9546 |
0.1704 |
|
-1.8779 |
0.9572 |
0.1868 |
| H9 |
2.3721 |
-0.2096 |
-0.2089 |
|
2.3690 |
-0.2129 |
-0.2389 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
O4 |
O5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.5207 |
2.4243 |
2.4696 |
1.3960 |
1.1047 |
1.1081 |
1.9192 |
3.2494 |
| C2 |
1.5207 |
|
1.3507 |
1.2178 |
2.4342 |
2.1886 |
2.1496 |
2.5487 |
1.9026 |
| O3 |
2.4243 |
1.3507 |
| 2.1850 |
3.5874 |
2.6015 |
2.8912 |
3.8594 |
0.9524 |
| O4 |
2.4696 |
1.2178 |
2.1850 |
| 2.9021 |
3.2913 |
3.0134 |
2.6303 |
2.2312 |
| O5 |
1.3960 |
2.4342 |
3.5874 |
2.9021 |
| 1.9716 |
2.0729 |
0.9501 |
4.2918 |
| H6 |
1.1047 |
2.1886 |
2.6015 |
3.2913 |
1.9716 |
| 1.7931 |
2.7756 |
3.5186 |
| H7 |
1.1081 |
2.1496 |
2.8912 |
3.0134 |
2.0729 |
1.7931 |
| 2.3712 |
3.7028 |
| H8 |
1.9192 |
2.5487 |
3.8594 |
2.6303 |
0.9501 |
2.7756 |
2.3712 |
| 4.4256 |
| H9 |
3.2494 |
1.9026 |
0.9524 |
2.2312 |
4.2918 |
3.5186 |
3.7028 |
4.4256 |
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Maximum atom distance is 4.4256Å
between atoms H8 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.