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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
B3PW91/3-21G*
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.5894 |
-0.5532 |
0.0000 |
|
-0.4611 |
0.6639 |
0.0000 |
C2 |
0.0000 |
0.7414 |
0.0000 |
|
0.7335 |
-0.1084 |
0.0000 |
C3 |
-0.1128 |
-1.6940 |
0.0000 |
|
-1.6923 |
0.1360 |
0.0000 |
C4 |
-0.4716 |
1.8562 |
0.0000 |
|
1.7674 |
-0.7378 |
0.0000 |
H5 |
1.6780 |
-0.5840 |
0.0000 |
|
-0.3324 |
1.7453 |
0.0000 |
H6 |
0.3857 |
-2.6579 |
0.0000 |
|
-2.5730 |
0.7700 |
0.0000 |
H7 |
-1.1979 |
-1.6921 |
0.0000 |
|
-1.8490 |
-0.9378 |
0.0000 |
H8 |
-0.8957 |
2.8310 |
0.0000 |
|
2.6697 |
-1.2999 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
C1 |
|
1.4225 |
1.3396 |
2.6327 |
1.0890 |
2.1146 |
2.1194 |
3.6957 |
C2 |
1.4225 |
| 2.4381 |
1.2104 |
2.1383 |
3.4212 |
2.7124 |
2.2734 |
C3 |
1.3396 |
2.4381 |
| 3.5683 |
2.1069 |
1.0852 |
1.0851 |
4.5922 |
C4 |
2.6327 |
1.2104 |
3.5683 |
| 3.2519 |
4.5949 |
3.6220 |
1.0630 |
H5 |
1.0890 |
2.1383 |
2.1069 |
3.2519 |
| 2.4436 |
3.0820 |
4.2762 |
H6 |
2.1146 |
3.4212 |
1.0852 |
4.5949 |
2.4436 |
| 1.8549 |
5.6365 |
H7 |
2.1194 |
2.7124 |
1.0851 |
3.6220 |
3.0820 |
1.8549 |
| 4.5332 |
H8 |
3.6957 |
2.2734 |
4.5922 |
1.0630 |
4.2762 |
5.6365 |
4.5332 |
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Maximum atom distance is 5.6365Å
between atoms H6 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
C4 |
178.451 |
|
C2 |
C1 |
C3 |
123.910 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C3 |
H6 |
121.041 |
|
C1 |
C3 |
H7 |
121.513 |
C2 |
C1 |
H5 |
116.098 |
|
C2 |
C4 |
H8 |
179.414 |
C3 |
C1 |
H5 |
119.993 |
|
H6 |
C3 |
H7 |
117.446 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.