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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
QCISD/6-31G(2df,p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.5924 |
-0.5599 |
0.0000 |
|
-0.4642 |
0.6701 |
0.0000 |
| C2 |
0.0000 |
0.7471 |
0.0000 |
|
0.7386 |
-0.1127 |
0.0000 |
| C3 |
-0.1150 |
-1.6956 |
0.0000 |
|
-1.6936 |
0.1420 |
0.0000 |
| C4 |
-0.4703 |
1.8601 |
0.0000 |
|
1.7680 |
-0.7454 |
0.0000 |
| H5 |
1.6776 |
-0.5892 |
0.0000 |
|
-0.3295 |
1.7472 |
0.0000 |
| H6 |
0.3793 |
-2.6596 |
0.0000 |
|
-2.5720 |
0.7759 |
0.0000 |
| H7 |
-1.1984 |
-1.6927 |
0.0000 |
|
-1.8540 |
-0.9295 |
0.0000 |
| H8 |
-0.9011 |
2.8312 |
0.0000 |
|
2.6630 |
-1.3177 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.4350 |
1.3380 |
2.6431 |
1.0856 |
2.1105 |
2.1190 |
3.7055 |
| C2 |
1.4350 |
| 2.4454 |
1.2083 |
2.1448 |
3.4278 |
2.7182 |
2.2706 |
| C3 |
1.3380 |
2.4454 |
| 3.5735 |
2.1065 |
1.0833 |
1.0834 |
4.5946 |
| C4 |
2.6431 |
1.2083 |
3.5735 |
| 3.2577 |
4.5989 |
3.6266 |
1.0624 |
| H5 |
1.0856 |
2.1448 |
2.1065 |
3.2577 |
| 2.4438 |
3.0804 |
4.2836 |
| H6 |
2.1105 |
3.4278 |
1.0833 |
4.5989 |
2.4438 |
| 1.8504 |
5.6382 |
| H7 |
2.1190 |
2.7182 |
1.0834 |
3.6266 |
3.0804 |
1.8504 |
| 4.5337 |
| H8 |
3.7055 |
2.2706 |
4.5946 |
1.0624 |
4.2836 |
5.6382 |
4.5337 |
|
Maximum atom distance is 5.6382Å
between atoms H6 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
178.526 |
|
C2 |
C1 |
C3 |
123.700 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H6 |
120.939 |
|
C1 |
C3 |
H7 |
121.763 |
|
C2 |
C1 |
H5 |
115.928 |
|
C2 |
C4 |
H8 |
178.987 |
|
C3 |
C1 |
H5 |
120.371 |
|
H6 |
C3 |
H7 |
117.298 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.