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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
wB97X-D/6-31+G**
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-0.6488 |
-1.8681 |
0.0000 |
|
-1.9562 |
-0.2898 |
0.0000 |
C2 |
0.0000 |
-0.8482 |
0.0000 |
|
-0.8333 |
0.1579 |
0.0000 |
C3 |
0.7493 |
0.4118 |
0.0000 |
|
0.5440 |
0.6595 |
0.0000 |
C4 |
-0.1657 |
1.6440 |
0.0000 |
|
1.5844 |
-0.4688 |
0.0000 |
H5 |
-1.2340 |
-2.7602 |
0.0000 |
|
-2.9417 |
-0.6987 |
0.0000 |
H6 |
1.4036 |
0.4321 |
0.8789 |
|
0.6858 |
1.2987 |
0.8789 |
H7 |
1.4036 |
0.4321 |
-0.8789 |
|
0.6858 |
1.2987 |
-0.8789 |
H8 |
0.4342 |
2.5586 |
0.0000 |
|
2.5947 |
-0.0496 |
0.0000 |
H9 |
-0.8078 |
1.6502 |
-0.8848 |
|
1.4710 |
-1.1008 |
-0.8848 |
H10 |
-0.8078 |
1.6502 |
0.8848 |
|
1.4710 |
-1.1008 |
0.8848 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
C1 |
|
1.2088 |
2.6744 |
3.5451 |
1.0669 |
3.2056 |
3.2056 |
4.5572 |
3.6313 |
3.6313 |
C2 |
1.2088 |
|
1.4659 |
2.4977 |
2.2757 |
2.0933 |
2.0933 |
3.4343 |
2.7707 |
2.7707 |
C3 |
2.6744 |
1.4659 |
|
1.5348 |
3.7410 |
1.0959 |
1.0959 |
2.1698 |
2.1774 |
2.1774 |
C4 |
3.5451 |
2.4977 |
1.5348 |
| 4.5319 |
2.1689 |
2.1689 |
1.0938 |
1.0932 |
1.0932 |
H5 |
1.0669 |
2.2757 |
3.7410 |
4.5319 |
| 4.2333 |
4.2333 |
5.5743 |
4.5184 |
4.5184 |
H6 |
3.2056 |
2.0933 |
1.0959 |
2.1689 |
4.2333 |
| 1.7578 |
2.4968 |
3.0797 |
2.5247 |
H7 |
3.2056 |
2.0933 |
1.0959 |
2.1689 |
4.2333 |
1.7578 |
| 2.4968 |
2.5247 |
3.0797 |
H8 |
4.5572 |
3.4343 |
2.1698 |
1.0938 |
5.5743 |
2.4968 |
2.4968 |
| 1.7750 |
1.7750 |
H9 |
3.6313 |
2.7707 |
2.1774 |
1.0932 |
4.5184 |
3.0797 |
2.5247 |
1.7750 |
| 1.7695 |
H10 |
3.6313 |
2.7707 |
2.1774 |
1.0932 |
4.5184 |
2.5247 |
3.0797 |
1.7750 |
1.7695 |
|
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 |
178.277 |
|
C2 |
C3 |
C4 |
112.664 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C2 |
C1 |
H5 |
179.201 |
|
C2 |
C3 |
H6 |
108.733 |
C2 |
C3 |
H7 |
108.733 |
|
C3 |
C4 |
H8 |
110.141 |
C3 |
C4 |
H9 |
110.773 |
|
C3 |
C4 |
H10 |
110.773 |
C4 |
C3 |
H6 |
109.941 |
|
C4 |
C3 |
H7 |
109.941 |
H6 |
C3 |
H7 |
106.636 |
|
H8 |
C4 |
H9 |
108.507 |
H8 |
C4 |
H10 |
108.507 |
|
H9 |
C4 |
H10 |
108.063 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.