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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
PBEPBEultrafine/3-21G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.6483 |
-1.8776 |
0.0000 |
|
-1.9680 |
-0.2699 |
0.0000 |
| C2 |
0.0000 |
-0.8466 |
0.0000 |
|
-0.8303 |
0.1650 |
0.0000 |
| C3 |
0.7592 |
0.4102 |
0.0000 |
|
0.5504 |
0.6647 |
0.0000 |
| C4 |
-0.1769 |
1.6527 |
0.0000 |
|
1.5865 |
-0.4956 |
0.0000 |
| H5 |
-1.2185 |
-2.7831 |
0.0000 |
|
-2.9672 |
-0.6526 |
0.0000 |
| H6 |
1.4167 |
0.4420 |
0.8909 |
|
0.7097 |
1.3033 |
0.8909 |
| H7 |
1.4167 |
0.4420 |
-0.8909 |
|
0.7097 |
1.3033 |
-0.8909 |
| H8 |
0.4214 |
2.5803 |
0.0000 |
|
2.6129 |
-0.0896 |
0.0000 |
| H9 |
-0.8203 |
1.6431 |
-0.8952 |
|
1.4517 |
-1.1248 |
-0.8952 |
| H10 |
-0.8203 |
1.6431 |
0.8952 |
|
1.4517 |
-1.1248 |
0.8952 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.2179 |
2.6861 |
3.5617 |
1.0701 |
3.2309 |
3.2309 |
4.5845 |
3.6368 |
3.6368 |
| C2 |
1.2179 |
|
1.4683 |
2.5055 |
2.2880 |
2.1122 |
2.1122 |
3.4527 |
2.7699 |
2.7699 |
| C3 |
2.6861 |
1.4683 |
|
1.5556 |
3.7562 |
1.1077 |
1.1077 |
2.1962 |
2.1946 |
2.1946 |
| C4 |
3.5617 |
2.5055 |
1.5556 |
| 4.5565 |
2.1906 |
2.1906 |
1.1038 |
1.1025 |
1.1025 |
| H5 |
1.0701 |
2.2880 |
3.7562 |
4.5565 |
| 4.2590 |
4.2590 |
5.6085 |
4.5333 |
4.5333 |
| H6 |
3.2309 |
2.1122 |
1.1077 |
2.1906 |
4.2590 |
| 1.7819 |
2.5212 |
3.1043 |
2.5390 |
| H7 |
3.2309 |
2.1122 |
1.1077 |
2.1906 |
4.2590 |
1.7819 |
| 2.5212 |
2.5390 |
3.1043 |
| H8 |
4.5845 |
3.4527 |
2.1962 |
1.1038 |
5.6085 |
2.5212 |
2.5212 |
| 1.7949 |
1.7949 |
| H9 |
3.6368 |
2.7699 |
2.1946 |
1.1025 |
4.5333 |
3.1043 |
2.5390 |
1.7949 |
| 1.7904 |
| H10 |
3.6368 |
2.7699 |
2.1946 |
1.1025 |
4.5333 |
2.5390 |
3.1043 |
1.7949 |
1.7904 |
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Maximum atom distance is 5.6085Å
between atoms H5 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
178.976 |
|
C2 |
C3 |
C4 |
111.870 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H5 |
179.961 |
|
C2 |
C3 |
H6 |
109.357 |
|
C2 |
C3 |
H7 |
109.357 |
|
C3 |
C4 |
H8 |
110.186 |
|
C3 |
C4 |
H9 |
110.133 |
|
C3 |
C4 |
H10 |
110.133 |
|
C4 |
C3 |
H6 |
109.525 |
|
C4 |
C3 |
H7 |
109.525 |
|
H6 |
C3 |
H7 |
107.087 |
|
H8 |
C4 |
H9 |
108.885 |
|
H8 |
C4 |
H10 |
108.885 |
|
H9 |
C4 |
H10 |
108.580 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.