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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
QCISD/aug-cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.6377 |
-1.8695 |
0.0000 |
|
-1.7072 |
-0.9935 |
0.0000 |
| C2 |
0.0000 |
-0.8454 |
0.0000 |
|
-0.8288 |
-0.1665 |
0.0000 |
| C3 |
0.7479 |
0.4175 |
0.0000 |
|
0.2619 |
0.8154 |
0.0000 |
| C4 |
-0.1749 |
1.6402 |
0.0000 |
|
1.6425 |
0.1517 |
0.0000 |
| H5 |
-1.1933 |
-2.7746 |
0.0000 |
|
-2.4851 |
-1.7166 |
0.0000 |
| H6 |
1.3991 |
0.4407 |
0.8763 |
|
0.1564 |
1.4585 |
0.8763 |
| H7 |
1.3991 |
0.4407 |
-0.8763 |
|
0.1564 |
1.4585 |
-0.8763 |
| H8 |
0.4132 |
2.5588 |
0.0000 |
|
2.4272 |
0.9091 |
0.0000 |
| H9 |
-0.8149 |
1.6389 |
-0.8825 |
|
1.7673 |
-0.4760 |
-0.8825 |
| H10 |
-0.8149 |
1.6389 |
0.8825 |
|
1.7673 |
-0.4760 |
0.8825 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.2064 |
2.6740 |
3.5401 |
1.0621 |
3.2021 |
3.2021 |
4.5512 |
3.6220 |
3.6220 |
| C2 |
1.2064 |
|
1.4677 |
2.4918 |
2.2685 |
2.0928 |
2.0928 |
3.4292 |
2.7594 |
2.7594 |
| C3 |
2.6740 |
1.4677 |
|
1.5319 |
3.7360 |
1.0921 |
1.0921 |
2.1673 |
2.1709 |
2.1709 |
| C4 |
3.5401 |
2.4918 |
1.5319 |
| 4.5308 |
2.1643 |
2.1643 |
1.0906 |
1.0901 |
1.0901 |
| H5 |
1.0621 |
2.2685 |
3.7360 |
4.5308 |
| 4.2222 |
4.2222 |
5.5701 |
4.5167 |
4.5167 |
| H6 |
3.2021 |
2.0928 |
1.0921 |
2.1643 |
4.2222 |
| 1.7527 |
2.4952 |
3.0710 |
2.5174 |
| H7 |
3.2021 |
2.0928 |
1.0921 |
2.1643 |
4.2222 |
1.7527 |
| 2.4952 |
2.5174 |
3.0710 |
| H8 |
4.5512 |
3.4292 |
2.1673 |
1.0906 |
5.5701 |
2.4952 |
2.4952 |
| 1.7700 |
1.7700 |
| H9 |
3.6220 |
2.7594 |
2.1709 |
1.0901 |
4.5167 |
3.0710 |
2.5174 |
1.7700 |
| 1.7649 |
| H10 |
3.6220 |
2.7594 |
2.1709 |
1.0901 |
4.5167 |
2.5174 |
3.0710 |
1.7700 |
1.7649 |
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Maximum atom distance is 5.5701Å
between atoms H5 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
178.723 |
|
C2 |
C3 |
C4 |
112.328 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H5 |
179.634 |
|
C2 |
C3 |
H6 |
108.795 |
|
C2 |
C3 |
H7 |
108.795 |
|
C3 |
C4 |
H8 |
110.335 |
|
C3 |
C4 |
H9 |
110.650 |
|
C3 |
C4 |
H10 |
110.650 |
|
C4 |
C3 |
H6 |
110.012 |
|
C4 |
C3 |
H7 |
110.012 |
|
H6 |
C3 |
H7 |
106.729 |
|
H8 |
C4 |
H9 |
108.517 |
|
H8 |
C4 |
H10 |
108.517 |
|
H9 |
C4 |
H10 |
108.097 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.