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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
M06-2X/6-31G(2df,p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.6318 |
-1.8614 |
0.0000 |
|
-1.9477 |
-0.2657 |
0.0000 |
| C2 |
0.0000 |
-0.8428 |
0.0000 |
|
-0.8274 |
0.1605 |
0.0000 |
| C3 |
0.7461 |
0.4132 |
0.0000 |
|
0.5478 |
0.6537 |
0.0000 |
| C4 |
-0.1781 |
1.6358 |
0.0000 |
|
1.5720 |
-0.4864 |
0.0000 |
| H5 |
-1.1870 |
-2.7670 |
0.0000 |
|
-2.9424 |
-0.6383 |
0.0000 |
| H6 |
1.4002 |
0.4391 |
0.8771 |
|
0.6978 |
1.2909 |
0.8771 |
| H7 |
1.4002 |
0.4391 |
-0.8771 |
|
0.6978 |
1.2909 |
-0.8771 |
| H8 |
0.4079 |
2.5574 |
0.0000 |
|
2.5883 |
-0.0867 |
0.0000 |
| H9 |
-0.8192 |
1.6312 |
-0.8834 |
|
1.4453 |
-1.1149 |
-0.8834 |
| H10 |
-0.8192 |
1.6312 |
0.8834 |
|
1.4453 |
-1.1149 |
0.8834 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.1986 |
2.6595 |
3.5266 |
1.0622 |
3.1924 |
3.1924 |
4.5395 |
3.6075 |
3.6075 |
| C2 |
1.1986 |
|
1.4609 |
2.4851 |
2.2608 |
2.0913 |
2.0913 |
3.4246 |
2.7518 |
2.7518 |
| C3 |
2.6595 |
1.4609 |
|
1.5326 |
3.7216 |
1.0945 |
1.0945 |
2.1707 |
2.1711 |
2.1711 |
| C4 |
3.5266 |
2.4851 |
1.5326 |
| 4.5169 |
2.1662 |
2.1662 |
1.0921 |
1.0915 |
1.0915 |
| H5 |
1.0622 |
2.2608 |
3.7216 |
4.5169 |
| 4.2122 |
4.2122 |
5.5581 |
4.5011 |
4.5011 |
| H6 |
3.1924 |
2.0913 |
1.0945 |
2.1662 |
4.2122 |
| 1.7542 |
2.4982 |
3.0734 |
2.5193 |
| H7 |
3.1924 |
2.0913 |
1.0945 |
2.1662 |
4.2122 |
1.7542 |
| 2.4982 |
2.5193 |
3.0734 |
| H8 |
4.5395 |
3.4246 |
2.1707 |
1.0921 |
5.5581 |
2.4982 |
2.4982 |
| 1.7731 |
1.7731 |
| H9 |
3.6075 |
2.7518 |
2.1711 |
1.0915 |
4.5011 |
3.0734 |
2.5193 |
1.7731 |
| 1.7667 |
| H10 |
3.6075 |
2.7518 |
2.1711 |
1.0915 |
4.5011 |
2.5193 |
3.0734 |
1.7731 |
1.7667 |
|
Maximum atom distance is 5.5581Å
between atoms H5 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
178.897 |
|
C2 |
C3 |
C4 |
112.207 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H5 |
179.701 |
|
C2 |
C3 |
H6 |
109.000 |
|
C2 |
C3 |
H7 |
109.000 |
|
C3 |
C4 |
H8 |
110.467 |
|
C3 |
C4 |
H9 |
110.535 |
|
C3 |
C4 |
H10 |
110.535 |
|
C4 |
C3 |
H6 |
109.969 |
|
C4 |
C3 |
H7 |
109.969 |
|
H6 |
C3 |
H7 |
106.524 |
|
H8 |
C4 |
H9 |
108.587 |
|
H8 |
C4 |
H10 |
108.587 |
|
H9 |
C4 |
H10 |
108.057 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.