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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
B3PW91/6-311G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.6231 |
-1.8732 |
0.0000 |
|
-1.9562 |
-0.2652 |
0.0000 |
| C2 |
0.0000 |
-0.8442 |
0.0000 |
|
-0.8296 |
0.1564 |
0.0000 |
| C3 |
0.7361 |
0.4140 |
0.0000 |
|
0.5433 |
0.6467 |
0.0000 |
| C4 |
-0.1784 |
1.6444 |
0.0000 |
|
1.5828 |
-0.4800 |
0.0000 |
| H5 |
-1.1704 |
-2.7851 |
0.0000 |
|
-2.9538 |
-0.6340 |
0.0000 |
| H6 |
1.3934 |
0.4381 |
0.8768 |
|
0.6888 |
1.2881 |
0.8768 |
| H7 |
1.3934 |
0.4381 |
-0.8768 |
|
0.6888 |
1.2881 |
-0.8768 |
| H8 |
0.4163 |
2.5618 |
0.0000 |
|
2.5946 |
-0.0657 |
0.0000 |
| H9 |
-0.8204 |
1.6507 |
-0.8836 |
|
1.4700 |
-1.1121 |
-0.8836 |
| H10 |
-0.8204 |
1.6507 |
0.8836 |
|
1.4700 |
-1.1121 |
0.8836 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.2029 |
2.6606 |
3.5456 |
1.0636 |
3.1902 |
3.1902 |
4.5552 |
3.6383 |
3.6383 |
| C2 |
1.2029 |
|
1.4578 |
2.4950 |
2.2665 |
2.0868 |
2.0868 |
3.4314 |
2.7710 |
2.7710 |
| C3 |
2.6606 |
1.4578 |
|
1.5330 |
3.7242 |
1.0961 |
1.0961 |
2.1715 |
2.1755 |
2.1755 |
| C4 |
3.5456 |
2.4950 |
1.5330 |
| 4.5392 |
2.1666 |
2.1666 |
1.0933 |
1.0923 |
1.0923 |
| H5 |
1.0636 |
2.2665 |
3.7242 |
4.5392 |
| 4.2109 |
4.2109 |
5.5774 |
4.5365 |
4.5365 |
| H6 |
3.1902 |
2.0868 |
1.0961 |
2.1666 |
4.2109 |
| 1.7536 |
2.4967 |
3.0774 |
2.5242 |
| H7 |
3.1902 |
2.0868 |
1.0961 |
2.1666 |
4.2109 |
1.7536 |
| 2.4967 |
2.5242 |
3.0774 |
| H8 |
4.5552 |
3.4314 |
2.1715 |
1.0933 |
5.5774 |
2.4967 |
2.4967 |
| 1.7721 |
1.7721 |
| H9 |
3.6383 |
2.7710 |
2.1755 |
1.0923 |
4.5365 |
3.0774 |
2.5242 |
1.7721 |
| 1.7672 |
| H10 |
3.6383 |
2.7710 |
2.1755 |
1.0923 |
4.5365 |
2.5242 |
3.0774 |
1.7721 |
1.7672 |
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Maximum atom distance is 5.5774Å
between atoms H5 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
179.134 |
|
C2 |
C3 |
C4 |
113.047 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H5 |
179.775 |
|
C2 |
C3 |
H6 |
108.773 |
|
C2 |
C3 |
H7 |
108.773 |
|
C3 |
C4 |
H8 |
110.427 |
|
C3 |
C4 |
H9 |
110.812 |
|
C3 |
C4 |
H10 |
110.812 |
|
C4 |
C3 |
H6 |
109.881 |
|
C4 |
C3 |
H7 |
109.881 |
|
H6 |
C3 |
H7 |
106.249 |
|
H8 |
C4 |
H9 |
108.353 |
|
H8 |
C4 |
H10 |
108.353 |
|
H9 |
C4 |
H10 |
107.992 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.