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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
CCD/cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.5989 |
-0.5670 |
0.0000 |
|
-0.4705 |
0.6773 |
0.0000 |
| C2 |
0.0000 |
0.7508 |
0.0000 |
|
0.7423 |
-0.1129 |
0.0000 |
| C3 |
-0.1188 |
-1.7098 |
0.0000 |
|
-1.7082 |
0.1395 |
0.0000 |
| C4 |
-0.4731 |
1.8789 |
0.0000 |
|
1.7864 |
-0.7502 |
0.0000 |
| H5 |
1.6956 |
-0.6029 |
0.0000 |
|
-0.3412 |
1.7670 |
0.0000 |
| H6 |
0.3821 |
-2.6837 |
0.0000 |
|
-2.5958 |
0.7812 |
0.0000 |
| H7 |
-1.2142 |
-1.6966 |
0.0000 |
|
-1.8598 |
-0.9453 |
0.0000 |
| H8 |
-0.9052 |
2.8656 |
0.0000 |
|
2.6970 |
-1.3257 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.4475 |
1.3495 |
2.6705 |
1.0973 |
2.1278 |
2.1362 |
3.7477 |
| C2 |
1.4475 |
| 2.4635 |
1.2233 |
2.1697 |
3.4558 |
2.7320 |
2.3004 |
| C3 |
1.3495 |
2.4635 |
| 3.6061 |
2.1254 |
1.0952 |
1.0954 |
4.6425 |
| C4 |
2.6705 |
1.2233 |
3.6061 |
| 3.2959 |
4.6421 |
3.6514 |
1.0772 |
| H5 |
1.0973 |
2.1697 |
2.1254 |
3.2959 |
| 2.4607 |
3.1085 |
4.3353 |
| H6 |
2.1278 |
3.4558 |
1.0952 |
4.6421 |
2.4607 |
| 1.8769 |
5.6967 |
| H7 |
2.1362 |
2.7320 |
1.0954 |
3.6514 |
3.1085 |
1.8769 |
| 4.5726 |
| H8 |
3.7477 |
2.3004 |
4.6425 |
1.0772 |
4.3353 |
5.6967 |
4.5726 |
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Maximum atom distance is 5.6967Å
between atoms H6 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
178.314 |
|
C2 |
C1 |
C3 |
123.430 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H6 |
120.650 |
|
C1 |
C3 |
H7 |
121.437 |
|
C2 |
C1 |
H5 |
116.319 |
|
C2 |
C4 |
H8 |
179.106 |
|
C3 |
C1 |
H5 |
120.251 |
|
H6 |
C3 |
H7 |
117.913 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.