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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 |
1.3449 |
-1.4693 |
0.0000 |
|
-1.9736 |
0.2691 |
0.0000 |
| C2 |
0.7459 |
-0.4161 |
0.0000 |
|
-0.8395 |
-0.1573 |
0.0000 |
| C3 |
0.0000 |
0.8471 |
0.0000 |
|
0.5419 |
-0.6511 |
0.0000 |
| C4 |
-1.5401 |
0.6538 |
0.0000 |
|
1.6020 |
0.4826 |
0.0000 |
| H5 |
1.8768 |
-2.3948 |
0.0000 |
|
-2.9745 |
0.6402 |
0.0000 |
| H6 |
0.2965 |
1.4408 |
0.8810 |
|
0.6937 |
-1.2971 |
0.8810 |
| H7 |
0.2965 |
1.4408 |
-0.8810 |
|
0.6937 |
-1.2971 |
-0.8810 |
| H8 |
-2.0465 |
1.6296 |
0.0000 |
|
2.6155 |
0.0565 |
0.0000 |
| H9 |
-1.8637 |
0.0954 |
-0.8887 |
|
1.4935 |
1.1188 |
-0.8887 |
| H10 |
-1.8637 |
0.0954 |
0.8887 |
|
1.4935 |
1.1188 |
0.8887 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.2116 |
2.6785 |
3.5820 |
1.0675 |
3.2161 |
3.2161 |
4.5940 |
3.6787 |
3.6787 |
| C2 |
1.2116 |
|
1.4670 |
2.5240 |
2.2790 |
2.1038 |
2.1038 |
3.4616 |
2.8038 |
2.8038 |
| C3 |
2.6785 |
1.4670 |
|
1.5522 |
3.7459 |
1.1030 |
1.1030 |
2.1910 |
2.1973 |
2.1973 |
| C4 |
3.5820 |
2.5240 |
1.5522 |
| 4.5792 |
2.1838 |
2.1838 |
1.0994 |
1.0983 |
1.0983 |
| H5 |
1.0675 |
2.2790 |
3.7459 |
4.5792 |
| 4.2408 |
4.2408 |
5.6204 |
4.5806 |
4.5806 |
| H6 |
3.2161 |
2.1038 |
1.1030 |
2.1838 |
4.2408 |
| 1.7620 |
2.5103 |
3.0997 |
2.5449 |
| H7 |
3.2161 |
2.1038 |
1.1030 |
2.1838 |
4.2408 |
1.7620 |
| 2.5103 |
2.5449 |
3.0997 |
| H8 |
4.5940 |
3.4616 |
2.1910 |
1.0994 |
5.6204 |
2.5103 |
2.5103 |
| 1.7825 |
1.7825 |
| H9 |
3.6787 |
2.8038 |
2.1973 |
1.0983 |
4.5806 |
3.0997 |
2.5449 |
1.7825 |
| 1.7774 |
| H10 |
3.6787 |
2.8038 |
2.1973 |
1.0983 |
4.5806 |
2.5449 |
3.0997 |
1.7825 |
1.7774 |
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Maximum atom distance is 5.6204Å
between atoms H5 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
179.067 |
|
C2 |
C3 |
C4 |
113.407 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H5 |
179.739 |
|
C2 |
C3 |
H6 |
109.074 |
|
C2 |
C3 |
H7 |
109.074 |
|
C3 |
C4 |
H8 |
110.273 |
|
C3 |
C4 |
H9 |
110.831 |
|
C3 |
C4 |
H10 |
110.831 |
|
C4 |
C3 |
H6 |
109.499 |
|
C4 |
C3 |
H7 |
109.499 |
|
H6 |
C3 |
H7 |
106.022 |
|
H8 |
C4 |
H9 |
108.396 |
|
H8 |
C4 |
H10 |
108.396 |
|
H9 |
C4 |
H10 |
108.026 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.