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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
wB97X-D/6-311G**
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.6821 |
-1.8399 |
0.0000 |
|
-0.6855 |
-1.8386 |
-0.0000 |
| C2 |
0.0000 |
-0.8529 |
0.0000 |
|
-0.0016 |
-0.8529 |
0.0000 |
| C3 |
0.7590 |
0.3977 |
0.0000 |
|
0.7597 |
0.3962 |
0.0000 |
| C4 |
-0.1451 |
1.6358 |
0.0000 |
|
-0.1420 |
1.6361 |
-0.0000 |
| H5 |
-1.3024 |
-2.7036 |
0.0000 |
|
-1.3075 |
-2.7011 |
-0.0000 |
| H6 |
1.4132 |
0.4123 |
0.8781 |
|
1.4140 |
0.4097 |
0.8781 |
| H7 |
1.4132 |
0.4123 |
-0.8781 |
|
1.4140 |
0.4097 |
-0.8780 |
| H8 |
0.4596 |
2.5457 |
0.0000 |
|
0.4644 |
2.5448 |
0.0000 |
| H9 |
-0.7873 |
1.6447 |
-0.8829 |
|
-0.7842 |
1.6461 |
-0.8829 |
| H10 |
-0.7873 |
1.6447 |
0.8829 |
|
-0.7842 |
1.6461 |
0.8829 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.1997 |
2.6614 |
3.5170 |
1.0634 |
3.1990 |
3.1990 |
4.5318 |
3.5962 |
3.5962 |
| C2 |
1.1997 |
|
1.4629 |
2.4930 |
2.2630 |
2.0902 |
2.0902 |
3.4296 |
2.7636 |
2.7636 |
| C3 |
2.6614 |
1.4629 |
|
1.5331 |
3.7238 |
1.0951 |
1.0951 |
2.1688 |
2.1738 |
2.1738 |
| C4 |
3.5170 |
2.4930 |
1.5331 |
| 4.4911 |
2.1671 |
2.1671 |
1.0925 |
1.0918 |
1.0918 |
| H5 |
1.0634 |
2.2630 |
3.7238 |
4.4911 |
| 4.2255 |
4.2255 |
5.5371 |
4.4668 |
4.4668 |
| H6 |
3.1990 |
2.0902 |
1.0951 |
2.1671 |
4.2255 |
| 1.7561 |
2.4963 |
3.0760 |
2.5221 |
| H7 |
3.1990 |
2.0902 |
1.0951 |
2.1671 |
4.2255 |
1.7561 |
| 2.4963 |
2.5221 |
3.0760 |
| H8 |
4.5318 |
3.4296 |
2.1688 |
1.0925 |
5.5371 |
2.4963 |
2.4963 |
| 1.7738 |
1.7738 |
| H9 |
3.5962 |
2.7636 |
2.1738 |
1.0918 |
4.4668 |
3.0760 |
2.5221 |
1.7738 |
| 1.7659 |
| H10 |
3.5962 |
2.7636 |
2.1738 |
1.0918 |
4.4668 |
2.5221 |
3.0760 |
1.7738 |
1.7659 |
|
Maximum atom distance is 5.5371Å
between atoms H5 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
176.605 |
|
C2 |
C3 |
C4 |
112.613 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H5 |
178.961 |
|
C2 |
C3 |
H6 |
108.750 |
|
C2 |
C3 |
H7 |
108.750 |
|
C3 |
C4 |
H8 |
110.258 |
|
C3 |
C4 |
H9 |
110.696 |
|
C3 |
C4 |
H10 |
110.696 |
|
C4 |
C3 |
H6 |
109.966 |
|
C4 |
C3 |
H7 |
109.966 |
|
H6 |
C3 |
H7 |
106.604 |
|
H8 |
C4 |
H9 |
108.592 |
|
H8 |
C4 |
H10 |
108.592 |
|
H9 |
C4 |
H10 |
107.931 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.