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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
B1B95/6-31G**
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-0.6266 |
-1.8722 |
0.0000 |
|
-1.9566 |
-0.2639 |
0.0000 |
C2 |
0.0000 |
-0.8424 |
0.0000 |
|
-0.8274 |
0.1582 |
0.0000 |
C3 |
0.7378 |
0.4150 |
0.0000 |
|
0.5462 |
0.6467 |
0.0000 |
C4 |
-0.1768 |
1.6405 |
0.0000 |
|
1.5781 |
-0.4817 |
0.0000 |
H5 |
-1.1772 |
-2.7840 |
0.0000 |
|
-2.9555 |
-0.6334 |
0.0000 |
H6 |
1.3960 |
0.4447 |
0.8751 |
|
0.6989 |
1.2876 |
0.8751 |
H7 |
1.3960 |
0.4447 |
-0.8751 |
|
0.6989 |
1.2876 |
-0.8751 |
H8 |
0.4165 |
2.5576 |
0.0000 |
|
2.5903 |
-0.0713 |
0.0000 |
H9 |
-0.8185 |
1.6457 |
-0.8829 |
|
1.4627 |
-1.1131 |
-0.8829 |
H10 |
-0.8185 |
1.6457 |
0.8829 |
|
1.4627 |
-1.1131 |
0.8829 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
C1 |
|
1.2055 |
2.6633 |
3.5414 |
1.0651 |
3.1976 |
3.1976 |
4.5510 |
3.6321 |
3.6321 |
C2 |
1.2055 |
|
1.4578 |
2.4891 |
2.2706 |
2.0907 |
2.0907 |
3.4254 |
2.7641 |
2.7641 |
C3 |
2.6633 |
1.4578 |
|
1.5291 |
3.7283 |
1.0954 |
1.0954 |
2.1666 |
2.1717 |
2.1717 |
C4 |
3.5414 |
2.4891 |
1.5291 |
| 4.5361 |
2.1609 |
2.1609 |
1.0923 |
1.0915 |
1.0915 |
H5 |
1.0651 |
2.2706 |
3.7283 |
4.5361 |
| 4.2203 |
4.2203 |
5.5743 |
4.5311 |
4.5311 |
H6 |
3.1976 |
2.0907 |
1.0954 |
2.1609 |
4.2203 |
| 1.7502 |
2.4879 |
3.0720 |
2.5193 |
H7 |
3.1976 |
2.0907 |
1.0954 |
2.1609 |
4.2203 |
1.7502 |
| 2.4879 |
2.5193 |
3.0720 |
H8 |
4.5510 |
3.4254 |
2.1666 |
1.0923 |
5.5743 |
2.4879 |
2.4879 |
| 1.7709 |
1.7709 |
H9 |
3.6321 |
2.7641 |
2.1717 |
1.0915 |
4.5311 |
3.0720 |
2.5193 |
1.7709 |
| 1.7657 |
H10 |
3.6321 |
2.7641 |
2.1717 |
1.0915 |
4.5311 |
2.5193 |
3.0720 |
1.7709 |
1.7657 |
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Maximum atom distance is 5.5743Å
between atoms H5 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
C3 |
179.081 |
|
C2 |
C3 |
C4 |
112.865 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C2 |
C1 |
H5 |
179.804 |
|
C2 |
C3 |
H6 |
109.112 |
C2 |
C3 |
H7 |
109.112 |
|
C3 |
C4 |
H8 |
110.369 |
C3 |
C4 |
H9 |
110.825 |
|
C3 |
C4 |
H10 |
110.825 |
C4 |
C3 |
H6 |
109.737 |
|
C4 |
C3 |
H7 |
109.737 |
H6 |
C3 |
H7 |
106.048 |
|
H8 |
C4 |
H9 |
108.379 |
H8 |
C4 |
H10 |
108.379 |
|
H9 |
C4 |
H10 |
107.973 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.