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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
QCISD/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.6283 |
-1.8860 |
0.0000 |
|
-1.6997 |
-1.0311 |
0.0000 |
| C2 |
0.0000 |
-0.8473 |
0.0000 |
|
-0.8262 |
-0.1880 |
0.0000 |
| C3 |
0.7447 |
0.4237 |
0.0000 |
|
0.2479 |
0.8201 |
0.0000 |
| C4 |
-0.1809 |
1.6481 |
0.0000 |
|
1.6472 |
0.1893 |
0.0000 |
| H5 |
-1.1779 |
-2.8026 |
0.0000 |
|
-2.4715 |
-1.7703 |
0.0000 |
| H6 |
1.4020 |
0.4520 |
0.8798 |
|
0.1297 |
1.4673 |
0.8798 |
| H7 |
1.4020 |
0.4520 |
-0.8798 |
|
0.1297 |
1.4673 |
-0.8798 |
| H8 |
0.4090 |
2.5728 |
0.0000 |
|
2.4180 |
0.9696 |
0.0000 |
| H9 |
-0.8241 |
1.6475 |
-0.8871 |
|
1.7892 |
-0.4380 |
-0.8871 |
| H10 |
-0.8241 |
1.6475 |
0.8871 |
|
1.7892 |
-0.4380 |
0.8871 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.2140 |
2.6870 |
3.5624 |
1.0687 |
3.2191 |
3.2191 |
4.5779 |
3.6484 |
3.6484 |
| C2 |
1.2140 |
|
1.4731 |
2.5020 |
2.2827 |
2.1042 |
2.1042 |
3.4445 |
2.7731 |
2.7731 |
| C3 |
2.6870 |
1.4731 |
|
1.5349 |
3.7557 |
1.0986 |
1.0986 |
2.1752 |
2.1784 |
2.1784 |
| C4 |
3.5624 |
2.5020 |
1.5349 |
| 4.5611 |
2.1703 |
2.1703 |
1.0968 |
1.0958 |
1.0958 |
| H5 |
1.0687 |
2.2827 |
3.7557 |
4.5611 |
| 4.2453 |
4.2453 |
5.6048 |
4.5514 |
4.5514 |
| H6 |
3.2191 |
2.1042 |
1.0986 |
2.1703 |
4.2453 |
| 1.7596 |
2.5016 |
3.0833 |
2.5267 |
| H7 |
3.2191 |
2.1042 |
1.0986 |
2.1703 |
4.2453 |
1.7596 |
| 2.5016 |
2.5267 |
3.0833 |
| H8 |
4.5779 |
3.4445 |
2.1752 |
1.0968 |
5.6048 |
2.5016 |
2.5016 |
| 1.7787 |
1.7787 |
| H9 |
3.6484 |
2.7731 |
2.1784 |
1.0958 |
4.5514 |
3.0833 |
2.5267 |
1.7787 |
| 1.7743 |
| H10 |
3.6484 |
2.7731 |
2.1784 |
1.0958 |
4.5514 |
2.5267 |
3.0833 |
1.7787 |
1.7743 |
|
Maximum atom distance is 5.6048Å
between atoms H5 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
179.199 |
|
C2 |
C3 |
C4 |
112.549 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H5 |
179.780 |
|
C2 |
C3 |
H6 |
108.949 |
|
C2 |
C3 |
H7 |
108.949 |
|
C3 |
C4 |
H8 |
110.383 |
|
C3 |
C4 |
H9 |
110.698 |
|
C3 |
C4 |
H10 |
110.698 |
|
C4 |
C3 |
H6 |
109.889 |
|
C4 |
C3 |
H7 |
109.889 |
|
H6 |
C3 |
H7 |
106.422 |
|
H8 |
C4 |
H9 |
108.433 |
|
H8 |
C4 |
H10 |
108.433 |
|
H9 |
C4 |
H10 |
108.114 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.