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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
HF/aug-cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.3223 |
-1.4665 |
0.0000 |
|
-1.6756 |
1.0447 |
0.0000 |
| C2 |
0.7384 |
-0.4249 |
0.0000 |
|
-0.5478 |
0.6525 |
0.0000 |
| C3 |
0.0000 |
0.8509 |
0.0000 |
|
0.8377 |
0.1492 |
0.0000 |
| C4 |
-1.5196 |
0.6575 |
0.0000 |
|
0.9138 |
-1.3808 |
0.0000 |
| H5 |
1.8464 |
-2.3892 |
0.0000 |
|
-2.6759 |
1.3989 |
0.0000 |
| H6 |
0.3029 |
1.4249 |
0.8759 |
|
1.3498 |
0.5481 |
0.8759 |
| H7 |
0.3029 |
1.4249 |
-0.8759 |
|
1.3498 |
0.5481 |
-0.8759 |
| H8 |
-2.0184 |
1.6271 |
0.0000 |
|
1.9558 |
-1.7018 |
0.0000 |
| H9 |
-1.8400 |
0.1050 |
-0.8825 |
|
0.4259 |
-1.7930 |
-0.8825 |
| H10 |
-1.8400 |
0.1050 |
0.8825 |
|
0.4259 |
-1.7930 |
0.8825 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.1941 |
2.6681 |
3.5480 |
1.0611 |
3.1886 |
3.1886 |
4.5531 |
3.6398 |
3.6398 |
| C2 |
1.1941 |
|
1.4740 |
2.5041 |
2.2552 |
2.0925 |
2.0925 |
3.4367 |
2.7762 |
2.7762 |
| C3 |
2.6681 |
1.4740 |
|
1.5319 |
3.7292 |
1.0902 |
1.0902 |
2.1625 |
2.1727 |
2.1727 |
| C4 |
3.5480 |
2.5041 |
1.5319 |
| 4.5401 |
2.1628 |
2.1628 |
1.0903 |
1.0894 |
1.0894 |
| H5 |
1.0611 |
2.2552 |
3.7292 |
4.5401 |
| 4.2068 |
4.2068 |
5.5738 |
4.5375 |
4.5375 |
| H6 |
3.1886 |
2.0925 |
1.0902 |
2.1628 |
4.2068 |
| 1.7518 |
2.4893 |
3.0702 |
2.5168 |
| H7 |
3.1886 |
2.0925 |
1.0902 |
2.1628 |
4.2068 |
1.7518 |
| 2.4893 |
2.5168 |
3.0702 |
| H8 |
4.5531 |
3.4367 |
2.1625 |
1.0903 |
5.5738 |
2.4893 |
2.4893 |
| 1.7685 |
1.7685 |
| H9 |
3.6398 |
2.7762 |
2.1727 |
1.0894 |
4.5375 |
3.0702 |
2.5168 |
1.7685 |
| 1.7650 |
| H10 |
3.6398 |
2.7762 |
2.1727 |
1.0894 |
4.5375 |
2.5168 |
3.0702 |
1.7685 |
1.7650 |
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Maximum atom distance is 5.5738Å
between atoms H5 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
179.210 |
|
C2 |
C3 |
C4 |
112.812 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H5 |
179.672 |
|
C2 |
C3 |
H6 |
108.455 |
|
C2 |
C3 |
H7 |
108.455 |
|
C3 |
C4 |
H8 |
109.972 |
|
C3 |
C4 |
H9 |
110.835 |
|
C3 |
C4 |
H10 |
110.835 |
|
C4 |
C3 |
H6 |
110.003 |
|
C4 |
C3 |
H7 |
110.003 |
|
H6 |
C3 |
H7 |
106.920 |
|
H8 |
C4 |
H9 |
108.455 |
|
H8 |
C4 |
H10 |
108.455 |
|
H9 |
C4 |
H10 |
108.211 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.