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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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Geometry for CHCCH2CH3 (1-Butyne)
1A' CS
1910171554
InChI=1S/C4H6/c1-3-4-2/h1H,4H2,2H3 INChIKey=KDKYADYSIPSCCQ-UHFFFAOYSA-N
LSDA/cc-pVTZ
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-0.6462 |
-1.8475 |
0.0000 |
|
-1.9393 |
-0.2642 |
0.0000 |
C2 |
0.0000 |
-0.8308 |
0.0000 |
|
-0.8141 |
0.1659 |
0.0000 |
C3 |
0.7380 |
0.4037 |
0.0000 |
|
0.5429 |
0.6425 |
0.0000 |
C4 |
-0.1601 |
1.6238 |
0.0000 |
|
1.5592 |
-0.4812 |
0.0000 |
H5 |
-1.2162 |
-2.7546 |
0.0000 |
|
-2.9420 |
-0.6416 |
0.0000 |
H6 |
1.4052 |
0.4252 |
0.8787 |
|
0.6973 |
1.2920 |
0.8787 |
H7 |
1.4052 |
0.4252 |
-0.8787 |
|
0.6973 |
1.2920 |
-0.8787 |
H8 |
0.4334 |
2.5480 |
0.0000 |
|
2.5832 |
-0.0842 |
0.0000 |
H9 |
-0.8088 |
1.6302 |
-0.8861 |
|
1.4359 |
-1.1181 |
-0.8861 |
H10 |
-0.8088 |
1.6302 |
0.8861 |
|
1.4359 |
-1.1181 |
0.8861 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
C1 |
|
1.2046 |
2.6426 |
3.5052 |
1.0714 |
3.1852 |
3.1852 |
4.5260 |
3.5925 |
3.5925 |
C2 |
1.2046 |
|
1.4382 |
2.4599 |
2.2760 |
2.0795 |
2.0795 |
3.4064 |
2.7378 |
2.7378 |
C3 |
2.6426 |
1.4382 |
|
1.5151 |
3.7140 |
1.1036 |
1.1036 |
2.1658 |
2.1638 |
2.1638 |
C4 |
3.5052 |
2.4599 |
1.5151 |
| 4.5040 |
2.1585 |
2.1585 |
1.0983 |
1.0981 |
1.0981 |
H5 |
1.0714 |
2.2760 |
3.7140 |
4.5040 |
| 4.2137 |
4.2137 |
5.5532 |
4.4920 |
4.4920 |
H6 |
3.1852 |
2.0795 |
1.1036 |
2.1585 |
4.2137 |
| 1.7575 |
2.4945 |
3.0771 |
2.5207 |
H7 |
3.1852 |
2.0795 |
1.1036 |
2.1585 |
4.2137 |
1.7575 |
| 2.4945 |
2.5207 |
3.0771 |
H8 |
4.5260 |
3.4064 |
2.1658 |
1.0983 |
5.5532 |
2.4945 |
2.4945 |
| 1.7806 |
1.7806 |
H9 |
3.5925 |
2.7378 |
2.1638 |
1.0981 |
4.4920 |
3.0771 |
2.5207 |
1.7806 |
| 1.7721 |
H10 |
3.5925 |
2.7378 |
2.1638 |
1.0981 |
4.4920 |
2.5207 |
3.0771 |
1.7806 |
1.7721 |
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Maximum atom distance is 5.5532Å
between atoms H5 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
C3 |
178.432 |
|
C2 |
C3 |
C4 |
112.773 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C2 |
C1 |
H5 |
179.705 |
|
C2 |
C3 |
H6 |
109.087 |
C2 |
C3 |
H7 |
109.087 |
|
C3 |
C4 |
H8 |
110.933 |
C3 |
C4 |
H9 |
110.783 |
|
C3 |
C4 |
H10 |
110.783 |
C4 |
C3 |
H6 |
110.042 |
|
C4 |
C3 |
H7 |
110.042 |
H6 |
C3 |
H7 |
105.550 |
|
H8 |
C4 |
H9 |
108.321 |
H8 |
C4 |
H10 |
108.321 |
|
H9 |
C4 |
H10 |
107.582 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.