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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
BLYP/6-311G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.3444 |
-1.4698 |
0.0000 |
|
1.9737 |
-0.2693 |
0.0000 |
| C2 |
0.7460 |
-0.4161 |
0.0000 |
|
0.8395 |
0.1576 |
0.0000 |
| C3 |
0.0000 |
0.8472 |
0.0000 |
|
-0.5421 |
0.6510 |
0.0000 |
| C4 |
-1.5389 |
0.6538 |
0.0000 |
|
-1.6010 |
-0.4823 |
0.0000 |
| H5 |
1.8772 |
-2.3973 |
0.0000 |
|
2.9765 |
-0.6410 |
0.0000 |
| H6 |
0.2960 |
1.4435 |
0.8801 |
|
-0.6962 |
1.2987 |
0.8801 |
| H7 |
0.2960 |
1.4435 |
-0.8801 |
|
-0.6962 |
1.2987 |
-0.8801 |
| H8 |
-2.0476 |
1.6290 |
0.0000 |
|
-2.6159 |
-0.0584 |
0.0000 |
| H9 |
-1.8652 |
0.0955 |
-0.8882 |
|
-1.4945 |
-1.1201 |
-0.8882 |
| H10 |
-1.8652 |
0.0955 |
0.8882 |
|
-1.4945 |
-1.1201 |
0.8882 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.2118 |
2.6788 |
3.5810 |
1.0696 |
3.2189 |
3.2189 |
4.5944 |
3.6798 |
3.6798 |
| C2 |
1.2118 |
|
1.4671 |
2.5230 |
2.2814 |
2.1060 |
2.1060 |
3.4621 |
2.8052 |
2.8052 |
| C3 |
2.6788 |
1.4671 |
|
1.5510 |
3.7483 |
1.1035 |
1.1035 |
2.1918 |
2.1984 |
2.1984 |
| C4 |
3.5810 |
2.5230 |
1.5510 |
| 4.5803 |
2.1830 |
2.1830 |
1.0999 |
1.0987 |
1.0987 |
| H5 |
1.0696 |
2.2814 |
3.7483 |
4.5803 |
| 4.2457 |
4.2457 |
5.6227 |
4.5835 |
4.5835 |
| H6 |
3.2189 |
2.1060 |
1.1035 |
2.1830 |
4.2457 |
| 1.7602 |
2.5103 |
3.1008 |
2.5471 |
| H7 |
3.2189 |
2.1060 |
1.1035 |
2.1830 |
4.2457 |
1.7602 |
| 2.5103 |
2.5471 |
3.1008 |
| H8 |
4.5944 |
3.4621 |
2.1918 |
1.0999 |
5.6227 |
2.5103 |
2.5103 |
| 1.7815 |
1.7815 |
| H9 |
3.6798 |
2.8052 |
2.1984 |
1.0987 |
4.5835 |
3.1008 |
2.5471 |
1.7815 |
| 1.7765 |
| H10 |
3.6798 |
2.8052 |
2.1984 |
1.0987 |
4.5835 |
2.5471 |
3.1008 |
1.7815 |
1.7765 |
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Maximum atom distance is 5.6227Å
between atoms H5 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
179.028 |
|
C2 |
C3 |
C4 |
113.401 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H5 |
179.716 |
|
C2 |
C3 |
H6 |
109.202 |
|
C2 |
C3 |
H7 |
109.202 |
|
C3 |
C4 |
H8 |
110.386 |
|
C3 |
C4 |
H9 |
110.978 |
|
C3 |
C4 |
H10 |
110.978 |
|
C4 |
C3 |
H6 |
109.483 |
|
C4 |
C3 |
H7 |
109.483 |
|
H6 |
C3 |
H7 |
105.787 |
|
H8 |
C4 |
H9 |
108.249 |
|
H8 |
C4 |
H10 |
108.249 |
|
H9 |
C4 |
H10 |
107.895 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.