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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
B1B95/6-311G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.6235 |
-1.8666 |
0.0000 |
|
-1.9502 |
-0.2642 |
0.0000 |
| C2 |
0.0000 |
-0.8414 |
0.0000 |
|
-0.8266 |
0.1570 |
0.0000 |
| C3 |
0.7363 |
0.4137 |
0.0000 |
|
0.5438 |
0.6461 |
0.0000 |
| C4 |
-0.1774 |
1.6381 |
0.0000 |
|
1.5762 |
-0.4800 |
0.0000 |
| H5 |
-1.1715 |
-2.7755 |
0.0000 |
|
-2.9454 |
-0.6330 |
0.0000 |
| H6 |
1.3910 |
0.4374 |
0.8746 |
|
0.6893 |
1.2849 |
0.8746 |
| H7 |
1.3910 |
0.4374 |
-0.8746 |
|
0.6893 |
1.2849 |
-0.8746 |
| H8 |
0.4131 |
2.5544 |
0.0000 |
|
2.5866 |
-0.0708 |
0.0000 |
| H9 |
-0.8177 |
1.6421 |
-0.8811 |
|
1.4607 |
-1.1098 |
-0.8811 |
| H10 |
-0.8177 |
1.6421 |
0.8811 |
|
1.4607 |
-1.1098 |
0.8811 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.2000 |
2.6550 |
3.5330 |
1.0613 |
3.1831 |
3.1831 |
4.5410 |
3.6229 |
3.6229 |
| C2 |
1.2000 |
|
1.4551 |
2.4858 |
2.2613 |
2.0821 |
2.0821 |
3.4208 |
2.7591 |
2.7591 |
| C3 |
2.6550 |
1.4551 |
|
1.5278 |
3.7163 |
1.0928 |
1.0928 |
2.1650 |
2.1680 |
2.1680 |
| C4 |
3.5330 |
2.4858 |
1.5278 |
| 4.5242 |
2.1602 |
2.1602 |
1.0902 |
1.0892 |
1.0892 |
| H5 |
1.0613 |
2.2613 |
3.7163 |
4.5242 |
| 4.2017 |
4.2017 |
5.5605 |
4.5185 |
4.5185 |
| H6 |
3.1831 |
2.0821 |
1.0928 |
2.1602 |
4.2017 |
| 1.7493 |
2.4906 |
3.0680 |
2.5159 |
| H7 |
3.1831 |
2.0821 |
1.0928 |
2.1602 |
4.2017 |
1.7493 |
| 2.4906 |
2.5159 |
3.0680 |
| H8 |
4.5410 |
3.4208 |
2.1650 |
1.0902 |
5.5605 |
2.4906 |
2.4906 |
| 1.7674 |
1.7674 |
| H9 |
3.6229 |
2.7591 |
2.1680 |
1.0892 |
4.5185 |
3.0680 |
2.5159 |
1.7674 |
| 1.7623 |
| H10 |
3.6229 |
2.7591 |
2.1680 |
1.0892 |
4.5185 |
2.5159 |
3.0680 |
1.7674 |
1.7623 |
|
Maximum atom distance is 5.5605Å
between atoms H5 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
179.091 |
|
C2 |
C3 |
C4 |
112.870 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H5 |
179.782 |
|
C2 |
C3 |
H6 |
108.778 |
|
C2 |
C3 |
H7 |
108.778 |
|
C3 |
C4 |
H8 |
110.467 |
|
C3 |
C4 |
H9 |
110.764 |
|
C3 |
C4 |
H10 |
110.764 |
|
C4 |
C3 |
H6 |
109.932 |
|
C4 |
C3 |
H7 |
109.932 |
|
H6 |
C3 |
H7 |
106.328 |
|
H8 |
C4 |
H9 |
108.380 |
|
H8 |
C4 |
H10 |
108.380 |
|
H9 |
C4 |
H10 |
107.995 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.