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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 CS
1910171554
InChI=1S/C2H4O3/c3-1-2(4)5/h3H,1H2,(H,4,5) INChIKey=AEMRFAOFKBGASW-UHFFFAOYSA-N
B1B95/6-31+G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.6049 |
-0.8585 |
0.0000 |
|
-0.9540 |
-0.4392 |
0.0000 |
| C2 |
0.0000 |
0.5196 |
0.0000 |
|
0.5110 |
-0.0942 |
0.0000 |
| O3 |
-0.9146 |
1.4930 |
0.0000 |
|
1.3024 |
-1.1703 |
0.0000 |
| O4 |
1.1933 |
0.7164 |
0.0000 |
|
0.9209 |
1.0436 |
0.0000 |
| O5 |
0.3879 |
-1.8375 |
0.0000 |
|
-1.7367 |
0.7147 |
0.0000 |
| H6 |
-1.2487 |
-0.9510 |
0.8825 |
|
-1.1617 |
-1.0555 |
0.8825 |
| H7 |
-1.2487 |
-0.9510 |
-0.8825 |
|
-1.1617 |
-1.0555 |
-0.8825 |
| H8 |
1.2399 |
-1.3787 |
0.0000 |
|
-1.1309 |
1.4693 |
0.0000 |
| H9 |
-0.4451 |
2.3394 |
0.0000 |
|
2.2199 |
-0.8620 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
O4 |
O5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.5050 |
2.3719 |
2.3903 |
1.3943 |
1.0963 |
1.0963 |
1.9167 |
3.2019 |
| C2 |
1.5050 |
|
1.3357 |
1.2094 |
2.3888 |
2.1214 |
2.1214 |
2.2673 |
1.8735 |
| O3 |
2.3719 |
1.3357 |
| 2.2464 |
3.5762 |
2.6198 |
2.6198 |
3.5900 |
0.9679 |
| O4 |
2.3903 |
1.2094 |
2.2464 |
| 2.6779 |
3.0858 |
3.0858 |
2.0956 |
2.3062 |
| O5 |
1.3943 |
2.3888 |
3.5762 |
2.6779 |
| 2.0598 |
2.0598 |
0.9677 |
4.2592 |
| H6 |
1.0963 |
2.1214 |
2.6198 |
3.0858 |
2.0598 |
| 1.7650 |
2.6748 |
3.5002 |
| H7 |
1.0963 |
2.1214 |
2.6198 |
3.0858 |
2.0598 |
1.7650 |
| 2.6748 |
3.5002 |
| H8 |
1.9167 |
2.2673 |
3.5900 |
2.0956 |
0.9677 |
2.6748 |
2.6748 |
| 4.0820 |
| H9 |
3.2019 |
1.8735 |
0.9679 |
2.3062 |
4.2592 |
3.5002 |
3.5002 |
4.0820 |
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Maximum atom distance is 4.2592Å
between atoms O5 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O3 |
113.085 |
|
C1 |
C2 |
O4 |
123.063 |
|
C2 |
C1 |
O5 |
110.902 |
|
O3 |
C2 |
O4 |
123.852 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O5 |
H8 |
107.093 |
|
C2 |
C1 |
H6 |
108.256 |
|
C2 |
C1 |
H7 |
108.256 |
|
C2 |
O3 |
H9 |
107.763 |
|
O5 |
C1 |
H6 |
111.032 |
|
O5 |
C1 |
H7 |
111.032 |
|
H6 |
C1 |
H7 |
107.223 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.