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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/cc-pVTZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.6883 |
-1.8324 |
0.0000 |
|
-1.6603 |
-1.0368 |
0.0000 |
| C2 |
0.0000 |
-0.8528 |
0.0000 |
|
-0.8360 |
-0.1685 |
0.0000 |
| C3 |
0.7601 |
0.3947 |
0.0000 |
|
0.2368 |
0.8231 |
0.0000 |
| C4 |
-0.1401 |
1.6320 |
0.0000 |
|
1.6275 |
0.1851 |
0.0000 |
| H5 |
-1.3187 |
-2.6869 |
0.0000 |
|
-2.3734 |
-1.8236 |
0.0000 |
| H6 |
1.4128 |
0.4087 |
0.8759 |
|
0.1215 |
1.4657 |
0.8759 |
| H7 |
1.4128 |
0.4087 |
-0.8759 |
|
0.1215 |
1.4657 |
-0.8759 |
| H8 |
0.4654 |
2.5378 |
0.0000 |
|
2.3958 |
0.9577 |
0.0000 |
| H9 |
-0.7809 |
1.6417 |
-0.8805 |
|
1.7636 |
-0.4411 |
-0.8805 |
| H10 |
-0.7809 |
1.6417 |
0.8805 |
|
1.7636 |
-0.4411 |
0.8805 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.1973 |
2.6567 |
3.5075 |
1.0618 |
3.1945 |
3.1945 |
4.5199 |
3.5851 |
3.5851 |
| C2 |
1.1973 |
|
1.4609 |
2.4888 |
2.2589 |
2.0868 |
2.0868 |
3.4224 |
2.7582 |
2.7582 |
| C3 |
2.6567 |
1.4609 |
|
1.5301 |
3.7172 |
1.0924 |
1.0924 |
2.1632 |
2.1690 |
2.1690 |
| C4 |
3.5075 |
2.4888 |
1.5301 |
| 4.4768 |
2.1622 |
2.1622 |
1.0896 |
1.0890 |
1.0890 |
| H5 |
1.0618 |
2.2589 |
3.7172 |
4.4768 |
| 4.2203 |
4.2203 |
5.5209 |
4.4498 |
4.4498 |
| H6 |
3.1945 |
2.0868 |
1.0924 |
2.1622 |
4.2203 |
| 1.7517 |
2.4895 |
3.0688 |
2.5164 |
| H7 |
3.1945 |
2.0868 |
1.0924 |
2.1622 |
4.2203 |
1.7517 |
| 2.4895 |
2.5164 |
3.0688 |
| H8 |
4.5199 |
3.4224 |
2.1632 |
1.0896 |
5.5209 |
2.4895 |
2.4895 |
| 1.7696 |
1.7696 |
| H9 |
3.5851 |
2.7582 |
2.1690 |
1.0890 |
4.4498 |
3.0688 |
2.5164 |
1.7696 |
| 1.7611 |
| H10 |
3.5851 |
2.7582 |
2.1690 |
1.0890 |
4.4498 |
2.5164 |
3.0688 |
1.7696 |
1.7611 |
|
Maximum atom distance is 5.5209Å
between atoms H5 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
176.256 |
|
C2 |
C3 |
C4 |
112.609 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H5 |
178.677 |
|
C2 |
C3 |
H6 |
108.771 |
|
C2 |
C3 |
H7 |
108.771 |
|
C3 |
C4 |
H8 |
110.195 |
|
C3 |
C4 |
H9 |
110.693 |
|
C3 |
C4 |
H10 |
110.693 |
|
C4 |
C3 |
H6 |
109.950 |
|
C4 |
C3 |
H7 |
109.950 |
|
H6 |
C3 |
H7 |
106.598 |
|
H8 |
C4 |
H9 |
108.639 |
|
H8 |
C4 |
H10 |
108.639 |
|
H9 |
C4 |
H10 |
107.910 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.