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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
PBEPBE/TZVP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.3339 |
-1.4687 |
0.0000 |
|
1.9659 |
-0.2670 |
0.0000 |
| C2 |
0.7384 |
-0.4119 |
0.0000 |
|
0.8303 |
0.1594 |
0.0000 |
| C3 |
0.0000 |
0.8453 |
0.0000 |
|
-0.5435 |
0.6473 |
0.0000 |
| C4 |
-1.5270 |
0.6531 |
0.0000 |
|
-1.5894 |
-0.4817 |
0.0000 |
| H5 |
1.8634 |
-2.3986 |
0.0000 |
|
2.9694 |
-0.6388 |
0.0000 |
| H6 |
0.3010 |
1.4375 |
0.8810 |
|
-0.6939 |
1.2945 |
0.8810 |
| H7 |
0.3010 |
1.4375 |
-0.8810 |
|
-0.6939 |
1.2945 |
-0.8810 |
| H8 |
-2.0353 |
1.6280 |
0.0000 |
|
-2.6056 |
-0.0620 |
0.0000 |
| H9 |
-1.8508 |
0.0941 |
-0.8885 |
|
-1.4779 |
-1.1181 |
-0.8885 |
| H10 |
-1.8508 |
0.0941 |
0.8885 |
|
-1.4779 |
-1.1181 |
0.8885 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.2130 |
2.6709 |
3.5618 |
1.0702 |
3.2077 |
3.2077 |
4.5761 |
3.6570 |
3.6570 |
| C2 |
1.2130 |
|
1.4579 |
2.5033 |
2.2832 |
2.0947 |
2.0947 |
3.4431 |
2.7838 |
2.7838 |
| C3 |
2.6709 |
1.4579 |
|
1.5390 |
3.7410 |
1.1035 |
1.1035 |
2.1807 |
2.1861 |
2.1861 |
| C4 |
3.5618 |
2.5033 |
1.5390 |
| 4.5616 |
2.1756 |
2.1756 |
1.0995 |
1.0986 |
1.0986 |
| H5 |
1.0702 |
2.2832 |
3.7410 |
4.5616 |
| 4.2348 |
4.2348 |
5.6048 |
4.5605 |
4.5605 |
| H6 |
3.2077 |
2.0947 |
1.1035 |
2.1756 |
4.2348 |
| 1.7621 |
2.5042 |
3.0930 |
2.5368 |
| H7 |
3.2077 |
2.0947 |
1.1035 |
2.1756 |
4.2348 |
1.7621 |
| 2.5042 |
2.5368 |
3.0930 |
| H8 |
4.5761 |
3.4431 |
2.1807 |
1.0995 |
5.6048 |
2.5042 |
2.5042 |
| 1.7823 |
1.7823 |
| H9 |
3.6570 |
2.7838 |
2.1861 |
1.0986 |
4.5605 |
3.0930 |
2.5368 |
1.7823 |
| 1.7771 |
| H10 |
3.6570 |
2.7838 |
2.1861 |
1.0986 |
4.5605 |
2.5368 |
3.0930 |
1.7823 |
1.7771 |
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Maximum atom distance is 5.6048Å
between atoms H5 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
178.970 |
|
C2 |
C3 |
C4 |
113.257 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H5 |
179.743 |
|
C2 |
C3 |
H6 |
108.945 |
|
C2 |
C3 |
H7 |
108.945 |
|
C3 |
C4 |
H8 |
110.366 |
|
C3 |
C4 |
H9 |
110.853 |
|
C3 |
C4 |
H10 |
110.853 |
|
C4 |
C3 |
H6 |
109.735 |
|
C4 |
C3 |
H7 |
109.735 |
|
H6 |
C3 |
H7 |
105.960 |
|
H8 |
C4 |
H9 |
108.358 |
|
H8 |
C4 |
H10 |
108.358 |
|
H9 |
C4 |
H10 |
107.960 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.