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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
MP4/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.6056 |
-0.8677 |
0.0000 |
|
0.6096 |
-0.8649 |
0.0011 |
| C2 |
0.0000 |
0.5225 |
0.0000 |
|
-0.0024 |
0.5225 |
-0.0008 |
| O3 |
-0.9443 |
1.4935 |
0.0000 |
|
0.9375 |
1.4978 |
-0.0028 |
| O4 |
1.2059 |
0.7379 |
0.0000 |
|
-1.2093 |
0.7324 |
-0.0006 |
| O5 |
0.4062 |
-1.8538 |
0.0000 |
|
-0.3977 |
-1.8556 |
0.0031 |
| H6 |
-1.2512 |
-0.9643 |
0.8874 |
|
1.2560 |
-0.9571 |
0.8883 |
| H7 |
-1.2512 |
-0.9643 |
-0.8874 |
|
1.2552 |
-0.9600 |
-0.8864 |
| H8 |
1.2538 |
-1.3674 |
0.0000 |
|
-1.2475 |
-1.3731 |
0.0027 |
| H9 |
-0.4605 |
2.3464 |
0.0000 |
|
0.4497 |
2.3485 |
-0.0039 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
O4 |
O5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.5163 |
2.3854 |
2.4207 |
1.4129 |
1.1016 |
1.1016 |
1.9253 |
3.2173 |
| C2 |
1.5163 |
|
1.3545 |
1.2250 |
2.4107 |
2.1362 |
2.1362 |
2.2679 |
1.8812 |
| O3 |
2.3854 |
1.3545 |
| 2.2792 |
3.6095 |
2.6310 |
2.6310 |
3.6078 |
0.9806 |
| O4 |
2.4207 |
1.2250 |
2.2792 |
| 2.7123 |
3.1181 |
3.1181 |
2.1059 |
2.3161 |
| O5 |
1.4129 |
2.4107 |
3.6095 |
2.7123 |
| 2.0798 |
2.0798 |
0.9772 |
4.2887 |
| H6 |
1.1016 |
2.1362 |
2.6310 |
3.1181 |
2.0798 |
| 1.7747 |
2.6879 |
3.5176 |
| H7 |
1.1016 |
2.1362 |
2.6310 |
3.1181 |
2.0798 |
1.7747 |
| 2.6879 |
3.5176 |
| H8 |
1.9253 |
2.2679 |
3.6078 |
2.1059 |
0.9772 |
2.6879 |
2.6879 |
| 4.0903 |
| H9 |
3.2173 |
1.8812 |
0.9806 |
2.3161 |
4.2887 |
3.5176 |
3.5176 |
4.0903 |
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Maximum atom distance is 4.2887Å
between atoms O5 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O3 |
112.259 |
|
C1 |
C2 |
O4 |
123.670 |
|
C2 |
C1 |
O5 |
110.723 |
|
O3 |
C2 |
O4 |
124.071 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O5 |
H8 |
105.886 |
|
C2 |
C1 |
H6 |
108.328 |
|
C2 |
C1 |
H7 |
108.328 |
|
C2 |
O3 |
H9 |
106.232 |
|
O5 |
C1 |
H6 |
111.007 |
|
O5 |
C1 |
H7 |
111.007 |
|
H6 |
C1 |
H7 |
107.322 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.