|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for C2H3CCH (1-Buten-3-yne)
1A' C1
1910171554
InChI=1S/C4H4/c1-3-4-2/h1,4H,2H2 INChIKey=WFYPICNXBKQZGB-UHFFFAOYSA-N
wB97X-D/aug-cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.5897 |
-0.5559 |
0.0000 |
|
-0.4525 |
0.6723 |
0.0000 |
| C2 |
0.0000 |
0.7441 |
0.0000 |
|
0.7342 |
-0.1212 |
0.0000 |
| C3 |
-0.1103 |
-1.6845 |
0.0000 |
|
-1.6800 |
0.1655 |
0.0000 |
| C4 |
-0.4720 |
1.8459 |
0.0000 |
|
1.7444 |
-0.7663 |
0.0000 |
| H5 |
1.6729 |
-0.5841 |
0.0000 |
|
-0.3039 |
1.7457 |
0.0000 |
| H6 |
0.3878 |
-2.6440 |
0.0000 |
|
-2.5456 |
0.8132 |
0.0000 |
| H7 |
-1.1919 |
-1.6818 |
0.0000 |
|
-1.8535 |
-0.9021 |
0.0000 |
| H8 |
-0.9132 |
2.8123 |
0.0000 |
|
2.6260 |
-1.3590 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.4275 |
1.3280 |
2.6260 |
1.0836 |
2.0978 |
2.1075 |
3.6883 |
| C2 |
1.4275 |
| 2.4311 |
1.1986 |
2.1360 |
3.4102 |
2.7029 |
2.2608 |
| C3 |
1.3280 |
2.4311 |
| 3.5489 |
2.0954 |
1.0811 |
1.0816 |
4.5679 |
| C4 |
2.6260 |
1.1986 |
3.5489 |
| 3.2412 |
4.5715 |
3.6004 |
1.0623 |
| H5 |
1.0836 |
2.1360 |
2.0954 |
3.2412 |
| 2.4279 |
3.0679 |
4.2689 |
| H6 |
2.0978 |
3.4102 |
1.0811 |
4.5715 |
2.4279 |
| 1.8497 |
5.6093 |
| H7 |
2.1075 |
2.7029 |
1.0816 |
3.6004 |
3.0679 |
1.8497 |
| 4.5027 |
| H8 |
3.6883 |
2.2608 |
4.5679 |
1.0623 |
4.2689 |
5.6093 |
4.5027 |
|
Maximum atom distance is 5.6093Å
between atoms H6 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
178.790 |
|
C2 |
C1 |
C3 |
123.795 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H6 |
120.759 |
|
C1 |
C3 |
H7 |
121.665 |
|
C2 |
C1 |
H5 |
115.889 |
|
C2 |
C4 |
H8 |
178.647 |
|
C3 |
C1 |
H5 |
120.317 |
|
H6 |
C3 |
H7 |
117.576 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.