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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 HCCOH (ethynol)
1A' CS
1910171554
InChI=1S/C2H2O/c1-2-3/h1,3H INChIKey=QFXZANXYUCUTQH-UHFFFAOYSA-N
mPW1PW91/3-21G*
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.1307 |
0.0000 |
|
0.1300 |
0.0131 |
0.0000 |
C2 |
0.2539 |
1.3063 |
0.0000 |
|
1.2742 |
0.3838 |
0.0000 |
O3 |
-0.3095 |
-1.1539 |
0.0000 |
|
-1.1170 |
-0.4238 |
0.0000 |
H4 |
0.4601 |
2.3451 |
0.0000 |
|
2.2870 |
0.6933 |
0.0000 |
H5 |
0.4928 |
-1.7358 |
0.0000 |
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-1.7765 |
0.3159 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
O3 |
H4 |
H5 |
C1 |
|
1.2027 |
1.3214 |
2.2617 |
1.9305 |
C2 |
1.2027 |
| 2.5239 |
1.0591 |
3.0515 |
O3 |
1.3214 |
2.5239 |
| 3.5826 |
0.9911 |
H4 |
2.2617 |
1.0591 |
3.5826 |
| 4.0810 |
H5 |
1.9305 |
3.0515 |
0.9911 |
4.0810 |
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Maximum atom distance is 4.0810Å
between atoms H4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C2 |
C1 |
O3 |
178.639 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H4 |
179.045 |
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C1 |
O3 |
H5 |
112.409 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.