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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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Geometry for C3H2O2 (Propiolic acid)
1A' CS
1910171554
InChI=1S/C3H2O2/c1-2-3(4)5/h1H,(H,4,5) INChIKey=UORVCLMRJXCDCP-UHFFFAOYSA-N
B3LYP/6-31+G**
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.4873 |
0.0000 |
|
0.4754 |
0.1068 |
0.0000 |
C2 |
-0.2233 |
-0.9419 |
0.0000 |
|
-0.8701 |
-0.4243 |
0.0000 |
C3 |
-0.4718 |
-2.1247 |
0.0000 |
|
-1.9697 |
-0.9260 |
0.0000 |
O4 |
1.3178 |
0.7915 |
0.0000 |
|
0.4834 |
1.4592 |
0.0000 |
O5 |
-0.8832 |
1.3189 |
0.0000 |
|
1.4804 |
-0.5726 |
0.0000 |
H6 |
-0.6914 |
-3.1692 |
0.0000 |
|
-2.9406 |
-1.3693 |
0.0000 |
H7 |
1.3853 |
1.7623 |
0.0000 |
|
1.4158 |
1.7379 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
O4 |
O5 |
H6 |
H7 |
C1 |
|
1.4465 |
2.6543 |
1.3524 |
1.2131 |
3.7213 |
1.8828 |
C2 |
1.4465 |
|
1.2086 |
2.3194 |
2.3552 |
2.2759 |
3.1465 |
C3 |
2.6543 |
1.2086 |
| 3.4215 |
3.4681 |
1.0673 |
4.3079 |
O4 |
1.3524 |
2.3194 |
3.4215 |
| 2.2633 |
4.4412 |
0.9732 |
O5 |
1.2131 |
2.3552 |
3.4681 |
2.2633 |
| 4.4922 |
2.3114 |
H6 |
3.7213 |
2.2759 |
1.0673 |
4.4412 |
4.4922 |
| 5.3510 |
H7 |
1.8828 |
3.1465 |
4.3079 |
0.9732 |
2.3114 |
5.3510 |
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Maximum atom distance is 5.3510Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
C3 |
177.018 |
|
C2 |
C1 |
O4 |
111.882 |
C2 |
C1 |
O5 |
124.398 |
|
O4 |
C1 |
O5 |
123.720 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
O4 |
H7 |
106.978 |
|
C2 |
C3 |
H6 |
179.986 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.