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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
PBEPBEultrafine/cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.6366 |
-1.8908 |
0.0000 |
|
-1.7374 |
-0.9806 |
0.0000 |
| C2 |
0.0000 |
-0.8459 |
0.0000 |
|
-0.8308 |
-0.1590 |
0.0000 |
| C3 |
0.7401 |
0.4161 |
0.0000 |
|
0.2696 |
0.8051 |
0.0000 |
| C4 |
-0.1722 |
1.6563 |
0.0000 |
|
1.6592 |
0.1421 |
0.0000 |
| H5 |
-1.1939 |
-2.8146 |
0.0000 |
|
-2.5401 |
-1.7016 |
0.0000 |
| H6 |
1.4109 |
0.4407 |
0.8869 |
|
0.1677 |
1.4686 |
0.8869 |
| H7 |
1.4109 |
0.4407 |
-0.8869 |
|
0.1677 |
1.4686 |
-0.8869 |
| H8 |
0.4349 |
2.5834 |
0.0000 |
|
2.4557 |
0.9126 |
0.0000 |
| H9 |
-0.8250 |
1.6677 |
-0.8951 |
|
1.7930 |
-0.4969 |
-0.8951 |
| H10 |
-0.8250 |
1.6677 |
0.8951 |
|
1.7930 |
-0.4969 |
0.8951 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.2236 |
2.6864 |
3.5774 |
1.0789 |
3.2272 |
3.2272 |
4.6007 |
3.6741 |
3.6741 |
| C2 |
1.2236 |
|
1.4629 |
2.5081 |
2.3025 |
2.1053 |
2.1053 |
3.4568 |
2.7928 |
2.7928 |
| C3 |
2.6864 |
1.4629 |
|
1.5396 |
3.7653 |
1.1123 |
1.1123 |
2.1888 |
2.1948 |
2.1948 |
| C4 |
3.5774 |
2.5081 |
1.5396 |
| 4.5861 |
2.1842 |
2.1842 |
1.1082 |
1.1079 |
1.1079 |
| H5 |
1.0789 |
2.3025 |
3.7653 |
4.5861 |
| 4.2624 |
4.2624 |
5.6384 |
4.5856 |
4.5856 |
| H6 |
3.2272 |
2.1053 |
1.1123 |
2.1842 |
4.2624 |
| 1.7738 |
2.5161 |
3.1113 |
2.5505 |
| H7 |
3.2272 |
2.1053 |
1.1123 |
2.1842 |
4.2624 |
1.7738 |
| 2.5161 |
2.5505 |
3.1113 |
| H8 |
4.6007 |
3.4568 |
2.1888 |
1.1082 |
5.6384 |
2.5161 |
2.5161 |
| 1.7964 |
1.7964 |
| H9 |
3.6741 |
2.7928 |
2.1948 |
1.1079 |
4.5856 |
3.1113 |
2.5505 |
1.7964 |
| 1.7902 |
| H10 |
3.6741 |
2.7928 |
2.1948 |
1.1079 |
4.5856 |
2.5505 |
3.1113 |
1.7964 |
1.7902 |
|
Maximum atom distance is 5.6384Å
between atoms H5 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
179.037 |
|
C2 |
C3 |
C4 |
113.274 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H5 |
179.748 |
|
C2 |
C3 |
H6 |
108.916 |
|
C2 |
C3 |
H7 |
108.916 |
|
C3 |
C4 |
H8 |
110.447 |
|
C3 |
C4 |
H9 |
110.941 |
|
C3 |
C4 |
H10 |
110.941 |
|
C4 |
C3 |
H6 |
109.848 |
|
C4 |
C3 |
H7 |
109.848 |
|
H6 |
C3 |
H7 |
105.757 |
|
H8 |
C4 |
H9 |
108.311 |
|
H8 |
C4 |
H10 |
108.311 |
|
H9 |
C4 |
H10 |
107.785 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.