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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 CHCCH2CH3 (1-Butyne)
1A' CS
1910171554
InChI=1S/C4H6/c1-3-4-2/h1H,4H2,2H3 INChIKey=KDKYADYSIPSCCQ-UHFFFAOYSA-N
MP3/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.6267 |
-1.8795 |
0.0000 |
|
-1.7089 |
-1.0023 |
0.0000 |
| C2 |
0.0000 |
-0.8475 |
0.0000 |
|
-0.8291 |
-0.1755 |
0.0000 |
| C3 |
0.7436 |
0.4216 |
0.0000 |
|
0.2585 |
0.8148 |
0.0000 |
| C4 |
-0.1811 |
1.6454 |
0.0000 |
|
1.6472 |
0.1636 |
0.0000 |
| H5 |
-1.1761 |
-2.7932 |
0.0000 |
|
-2.4891 |
-1.7290 |
0.0000 |
| H6 |
1.3989 |
0.4491 |
0.8780 |
|
0.1496 |
1.4616 |
0.8780 |
| H7 |
1.3989 |
0.4491 |
-0.8780 |
|
0.1496 |
1.4616 |
-0.8780 |
| H8 |
0.4082 |
2.5672 |
0.0000 |
|
2.4270 |
0.9310 |
0.0000 |
| H9 |
-0.8225 |
1.6438 |
-0.8851 |
|
1.7784 |
-0.4642 |
-0.8851 |
| H10 |
-0.8225 |
1.6438 |
0.8851 |
|
1.7784 |
-0.4642 |
0.8851 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.2074 |
2.6781 |
3.5529 |
1.0661 |
3.2087 |
3.2087 |
4.5655 |
3.6380 |
3.6380 |
| C2 |
1.2074 |
|
1.4709 |
2.4994 |
2.2735 |
2.0997 |
2.0997 |
3.4390 |
2.7688 |
2.7688 |
| C3 |
2.6781 |
1.4709 |
|
1.5338 |
3.7443 |
1.0959 |
1.0959 |
2.1716 |
2.1748 |
2.1748 |
| C4 |
3.5529 |
2.4994 |
1.5338 |
| 4.5487 |
2.1675 |
2.1675 |
1.0940 |
1.0931 |
1.0931 |
| H5 |
1.0661 |
2.2735 |
3.7443 |
4.5487 |
| 4.2324 |
4.2324 |
5.5896 |
4.5381 |
4.5381 |
| H6 |
3.2087 |
2.0997 |
1.0959 |
2.1675 |
4.2324 |
| 1.7559 |
2.4977 |
3.0774 |
2.5222 |
| H7 |
3.2087 |
2.0997 |
1.0959 |
2.1675 |
4.2324 |
1.7559 |
| 2.4977 |
2.5222 |
3.0774 |
| H8 |
4.5655 |
3.4390 |
2.1716 |
1.0940 |
5.5896 |
2.4977 |
2.4977 |
| 1.7750 |
1.7750 |
| H9 |
3.6380 |
2.7688 |
2.1748 |
1.0931 |
4.5381 |
3.0774 |
2.5222 |
1.7750 |
| 1.7703 |
| H10 |
3.6380 |
2.7688 |
2.1748 |
1.0931 |
4.5381 |
2.5222 |
3.0774 |
1.7750 |
1.7703 |
|
Maximum atom distance is 5.5896Å
between atoms H5 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
179.098 |
|
C2 |
C3 |
C4 |
112.560 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H5 |
179.747 |
|
C2 |
C3 |
H6 |
108.901 |
|
C2 |
C3 |
H7 |
108.901 |
|
C3 |
C4 |
H8 |
110.336 |
|
C3 |
C4 |
H9 |
110.642 |
|
C3 |
C4 |
H10 |
110.642 |
|
C4 |
C3 |
H6 |
109.905 |
|
C4 |
C3 |
H7 |
109.905 |
|
H6 |
C3 |
H7 |
106.477 |
|
H8 |
C4 |
H9 |
108.501 |
|
H8 |
C4 |
H10 |
108.501 |
|
H9 |
C4 |
H10 |
108.143 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.