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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 C2H3CCH (1-Buten-3-yne)
1A' C1
1910171554
InChI=1S/C4H4/c1-3-4-2/h1,4H,2H2 INChIKey=WFYPICNXBKQZGB-UHFFFAOYSA-N
CCSD/cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.5902 |
-0.5626 |
0.0000 |
|
-0.6462 |
0.4972 |
0.0000 |
| C2 |
0.0000 |
0.7470 |
0.0000 |
|
0.7382 |
0.1142 |
0.0000 |
| C3 |
-0.1194 |
-1.6945 |
0.0000 |
|
-1.6564 |
-0.3770 |
0.0000 |
| C4 |
-0.4646 |
1.8606 |
0.0000 |
|
1.9098 |
-0.1747 |
0.0000 |
| H5 |
1.6722 |
-0.5960 |
0.0000 |
|
-0.8446 |
1.5615 |
0.0000 |
| H6 |
0.3735 |
-2.6563 |
0.0000 |
|
-2.6822 |
-0.0370 |
0.0000 |
| H7 |
-1.2004 |
-1.6864 |
0.0000 |
|
-1.4831 |
-1.4441 |
0.0000 |
| H8 |
-0.8828 |
2.8362 |
0.0000 |
|
2.9378 |
-0.4389 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.4364 |
1.3359 |
2.6428 |
1.0826 |
2.1048 |
2.1140 |
3.7043 |
| C2 |
1.4364 |
| 2.4444 |
1.2066 |
2.1447 |
3.4237 |
2.7134 |
2.2681 |
| C3 |
1.3359 |
2.4444 |
| 3.5718 |
2.1016 |
1.0807 |
1.0811 |
4.5946 |
| C4 |
2.6428 |
1.2066 |
3.5718 |
| 3.2559 |
4.5940 |
3.6225 |
1.0615 |
| H5 |
1.0826 |
2.1447 |
2.1016 |
3.2559 |
| 2.4355 |
3.0727 |
4.2788 |
| H6 |
2.1048 |
3.4237 |
1.0807 |
4.5940 |
2.4355 |
| 1.8487 |
5.6343 |
| H7 |
2.1140 |
2.7134 |
1.0811 |
3.6225 |
3.0727 |
1.8487 |
| 4.5337 |
| H8 |
3.7043 |
2.2681 |
4.5946 |
1.0615 |
4.2788 |
5.6343 |
4.5337 |
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Maximum atom distance is 5.6343Å
between atoms H6 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
178.385 |
|
C2 |
C1 |
C3 |
123.659 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H6 |
120.787 |
|
C1 |
C3 |
H7 |
121.651 |
|
C2 |
C1 |
H5 |
116.023 |
|
C2 |
C4 |
H8 |
179.439 |
|
C3 |
C1 |
H5 |
120.317 |
|
H6 |
C3 |
H7 |
117.561 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.