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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
mPW1PW91/cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.5832 |
-0.5566 |
0.0000 |
|
-0.4639 |
0.6593 |
0.0000 |
| C2 |
0.0000 |
0.7417 |
0.0000 |
|
0.7335 |
-0.1100 |
0.0000 |
| C3 |
-0.1169 |
-1.6984 |
0.0000 |
|
-1.6970 |
0.1363 |
0.0000 |
| C4 |
-0.4626 |
1.8637 |
0.0000 |
|
1.7745 |
-0.7339 |
0.0000 |
| H5 |
1.6769 |
-0.5906 |
0.0000 |
|
-0.3353 |
1.7459 |
0.0000 |
| H6 |
0.3920 |
-2.6627 |
0.0000 |
|
-2.5752 |
0.7826 |
0.0000 |
| H7 |
-1.2075 |
-1.6978 |
0.0000 |
|
-1.8582 |
-0.9423 |
0.0000 |
| H8 |
-0.8838 |
2.8486 |
0.0000 |
|
2.6860 |
-1.2965 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.4233 |
1.3394 |
2.6366 |
1.0941 |
2.1149 |
2.1235 |
3.7077 |
| C2 |
1.4233 |
| 2.4429 |
1.2136 |
2.1417 |
3.4270 |
2.7221 |
2.2847 |
| C3 |
1.3394 |
2.4429 |
| 3.5789 |
2.1083 |
1.0903 |
1.0906 |
4.6112 |
| C4 |
2.6366 |
1.2136 |
3.5789 |
| 3.2559 |
4.6064 |
3.6386 |
1.0711 |
| H5 |
1.0941 |
2.1417 |
2.1083 |
3.2559 |
| 2.4382 |
3.0896 |
4.2877 |
| H6 |
2.1149 |
3.4270 |
1.0903 |
4.6064 |
2.4382 |
| 1.8680 |
5.6570 |
| H7 |
2.1235 |
2.7221 |
1.0906 |
3.6386 |
3.0896 |
1.8680 |
| 4.5579 |
| H8 |
3.7077 |
2.2847 |
4.6112 |
1.0711 |
4.2877 |
5.6570 |
4.5579 |
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Maximum atom distance is 5.6570Å
between atoms H6 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
178.214 |
|
C2 |
C1 |
C3 |
124.293 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H6 |
120.665 |
|
C1 |
C3 |
H7 |
121.485 |
|
C2 |
C1 |
H5 |
115.974 |
|
C2 |
C4 |
H8 |
179.251 |
|
C3 |
C1 |
H5 |
119.733 |
|
H6 |
C3 |
H7 |
117.851 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.