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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
HF/6-311G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.5827 |
-0.5657 |
0.0000 |
|
-0.4696 |
0.6625 |
0.0000 |
| C2 |
0.0000 |
0.7495 |
0.0000 |
|
0.7406 |
-0.1149 |
0.0000 |
| C3 |
-0.1245 |
-1.6808 |
0.0000 |
|
-1.6801 |
0.1347 |
0.0000 |
| C4 |
-0.4514 |
1.8457 |
0.0000 |
|
1.7547 |
-0.7291 |
0.0000 |
| H5 |
1.6584 |
-0.6018 |
0.0000 |
|
-0.3404 |
1.7311 |
0.0000 |
| H6 |
0.3611 |
-2.6401 |
0.0000 |
|
-2.5535 |
0.7616 |
0.0000 |
| H7 |
-1.1997 |
-1.6686 |
0.0000 |
|
-1.8329 |
-0.9296 |
0.0000 |
| H8 |
-0.8604 |
2.8182 |
0.0000 |
|
2.6530 |
-1.2824 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.4385 |
1.3205 |
2.6238 |
1.0763 |
2.0862 |
2.0960 |
3.6788 |
| C2 |
1.4385 |
| 2.4335 |
1.1855 |
2.1392 |
3.4088 |
2.6994 |
2.2405 |
| C3 |
1.3205 |
2.4335 |
| 3.5417 |
2.0840 |
1.0752 |
1.0752 |
4.5588 |
| C4 |
2.6238 |
1.1855 |
3.5417 |
| 3.2314 |
4.5588 |
3.5931 |
1.0550 |
| H5 |
1.0763 |
2.1392 |
2.0840 |
3.2314 |
| 2.4161 |
3.0507 |
4.2475 |
| H6 |
2.0862 |
3.4088 |
1.0752 |
4.5588 |
2.4161 |
| 1.8384 |
5.5933 |
| H7 |
2.0960 |
2.6994 |
1.0752 |
3.5931 |
3.0507 |
1.8384 |
| 4.4997 |
| H8 |
3.6788 |
2.2405 |
4.5588 |
1.0550 |
4.2475 |
5.5933 |
4.4997 |
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Maximum atom distance is 5.5933Å
between atoms H6 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
178.484 |
|
C2 |
C1 |
C3 |
123.722 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H6 |
120.768 |
|
C1 |
C3 |
H7 |
121.732 |
|
C2 |
C1 |
H5 |
115.820 |
|
C2 |
C4 |
H8 |
179.569 |
|
C3 |
C1 |
H5 |
120.458 |
|
H6 |
C3 |
H7 |
117.501 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.