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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
B3PW91/cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.6263 |
-1.8832 |
0.0000 |
|
-1.7350 |
-0.9637 |
0.0000 |
| C2 |
0.0000 |
-0.8442 |
0.0000 |
|
-0.8297 |
-0.1561 |
0.0000 |
| C3 |
0.7358 |
0.4176 |
0.0000 |
|
0.2744 |
0.8003 |
0.0000 |
| C4 |
-0.1762 |
1.6487 |
0.0000 |
|
1.6529 |
0.1316 |
0.0000 |
| H5 |
-1.1761 |
-2.8040 |
0.0000 |
|
-2.5383 |
-1.6742 |
0.0000 |
| H6 |
1.4001 |
0.4411 |
0.8813 |
|
0.1746 |
1.4575 |
0.8813 |
| H7 |
1.4001 |
0.4411 |
-0.8813 |
|
0.1746 |
1.4575 |
-0.8813 |
| H8 |
0.4245 |
2.5710 |
0.0000 |
|
2.4482 |
0.8924 |
0.0000 |
| H9 |
-0.8241 |
1.6587 |
-0.8893 |
|
1.7824 |
-0.5032 |
-0.8893 |
| H10 |
-0.8241 |
1.6587 |
0.8893 |
|
1.7824 |
-0.5032 |
0.8893 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.2132 |
2.6738 |
3.5605 |
1.0724 |
3.2071 |
3.2071 |
4.5765 |
3.6572 |
3.6572 |
| C2 |
1.2132 |
|
1.4607 |
2.4991 |
2.2856 |
2.0950 |
2.0950 |
3.4415 |
2.7811 |
2.7811 |
| C3 |
2.6738 |
1.4607 |
|
1.5321 |
3.7462 |
1.1039 |
1.1039 |
2.1758 |
2.1827 |
2.1827 |
| C4 |
3.5605 |
2.4991 |
1.5321 |
| 4.5636 |
2.1726 |
2.1726 |
1.1007 |
1.1003 |
1.1003 |
| H5 |
1.0724 |
2.2856 |
3.7462 |
4.5636 |
| 4.2360 |
4.2360 |
5.6083 |
4.5640 |
4.5640 |
| H6 |
3.2071 |
2.0950 |
1.1039 |
2.1726 |
4.2360 |
| 1.7626 |
2.5031 |
3.0927 |
2.5357 |
| H7 |
3.2071 |
2.0950 |
1.1039 |
2.1726 |
4.2360 |
1.7626 |
| 2.5031 |
2.5357 |
3.0927 |
| H8 |
4.5765 |
3.4415 |
2.1758 |
1.1007 |
5.6083 |
2.5031 |
2.5031 |
| 1.7838 |
1.7838 |
| H9 |
3.6572 |
2.7811 |
2.1827 |
1.1003 |
4.5640 |
3.0927 |
2.5357 |
1.7838 |
| 1.7787 |
| H10 |
3.6572 |
2.7811 |
2.1827 |
1.1003 |
4.5640 |
2.5357 |
3.0927 |
1.7838 |
1.7787 |
|
Maximum atom distance is 5.6083Å
between atoms H5 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
179.166 |
|
C2 |
C3 |
C4 |
113.222 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H5 |
179.759 |
|
C2 |
C3 |
H6 |
108.753 |
|
C2 |
C3 |
H7 |
108.753 |
|
C3 |
C4 |
H8 |
110.392 |
|
C3 |
C4 |
H9 |
110.963 |
|
C3 |
C4 |
H10 |
110.963 |
|
C4 |
C3 |
H6 |
109.950 |
|
C4 |
C3 |
H7 |
109.950 |
|
H6 |
C3 |
H7 |
105.943 |
|
H8 |
C4 |
H9 |
108.285 |
|
H8 |
C4 |
H10 |
108.285 |
|
H9 |
C4 |
H10 |
107.848 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.