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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 C5H6 (1-Buten-3-yne, 2-methyl-)
1A' CS
1910171554
InChI=1S/C5H6/c1-4-5(2)3/h1H,2H2,3H3 INChIKey=BOFLDKIFLIFLJA-UHFFFAOYSA-N
HF/Def2TZVPP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.4742 |
0.7538 |
0.0000 |
|
0.3323 |
-1.6221 |
0.0000 |
| H2 |
-1.6440 |
1.8210 |
0.0000 |
|
1.3152 |
-2.0710 |
0.0000 |
| H3 |
-1.9518 |
0.3252 |
0.8728 |
|
-0.2085 |
-1.9677 |
0.8728 |
| H4 |
-1.9518 |
0.3252 |
-0.8728 |
|
-0.2085 |
-1.9677 |
-0.8728 |
| C5 |
0.5441 |
-2.1082 |
0.0000 |
|
-1.8860 |
1.0879 |
0.0000 |
| H6 |
0.7072 |
-3.1487 |
0.0000 |
|
-2.8450 |
1.5232 |
0.0000 |
| C7 |
0.3642 |
-0.9459 |
0.0000 |
|
-0.8141 |
0.6038 |
0.0000 |
| C8 |
0.0000 |
0.4464 |
0.0000 |
|
0.4302 |
-0.1194 |
0.0000 |
| C9 |
0.9322 |
1.3766 |
0.0000 |
|
1.5757 |
0.5302 |
0.0000 |
| H10 |
1.9735 |
1.1247 |
0.0000 |
|
1.6114 |
1.6010 |
0.0000 |
| H11 |
0.6693 |
2.4161 |
0.0000 |
|
2.5071 |
-0.0010 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
H4 |
C5 |
H6 |
C7 |
C8 |
C9 |
H10 |
H11 |
| C1 |
|
1.0806 |
1.0833 |
1.0833 |
3.5021 |
4.4708 |
2.5038 |
1.5059 |
2.4857 |
3.4676 |
2.7126 |
| H2 |
1.0806 |
| 1.7590 |
1.7590 |
4.4974 |
5.4978 |
3.4189 |
2.1430 |
2.6143 |
3.6839 |
2.3887 |
| H3 |
1.0833 |
1.7590 |
| 1.7457 |
3.5934 |
4.4609 |
2.7823 |
2.1415 |
3.1913 |
4.0999 |
3.4647 |
| H4 |
1.0833 |
1.7590 |
1.7457 |
| 3.5934 |
4.4609 |
2.7823 |
2.1415 |
3.1913 |
4.0999 |
3.4647 |
| C5 |
3.5021 |
4.4974 |
3.5934 |
3.5934 |
|
1.0531 |
1.1762 |
2.6120 |
3.5064 |
3.5349 |
4.5261 |
| H6 |
4.4708 |
5.4978 |
4.4609 |
4.4609 |
1.0531 |
| 2.2293 |
3.6640 |
4.5309 |
4.4571 |
5.5649 |
| C7 |
2.5038 |
3.4189 |
2.7823 |
2.7823 |
1.1762 |
2.2293 |
|
1.4392 |
2.3909 |
2.6224 |
3.3758 |
| C8 |
1.5059 |
2.1430 |
2.1415 |
2.1415 |
2.6120 |
3.6640 |
1.4392 |
|
1.3169 |
2.0868 |
2.0803 |
| C9 |
2.4857 |
2.6143 |
3.1913 |
3.1913 |
3.5064 |
4.5309 |
2.3909 |
1.3169 |
|
1.0713 |
1.0722 |
| H10 |
3.4676 |
3.6839 |
4.0999 |
4.0999 |
3.5349 |
4.4571 |
2.6224 |
2.0868 |
1.0713 |
| 1.8354 |
| H11 |
2.7126 |
2.3887 |
3.4647 |
3.4647 |
4.5261 |
5.5649 |
3.3758 |
2.0803 |
1.0722 |
1.8354 |
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Maximum atom distance is 5.5649Å
between atoms H6 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C8 |
C7 |
116.438 |
|
C1 |
C8 |
C9 |
123.284 |
|
C5 |
C7 |
C8 |
174.137 |
|
C7 |
C8 |
C9 |
120.278 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H2 |
C1 |
H3 |
108.753 |
|
H2 |
C1 |
H4 |
108.753 |
|
H2 |
C1 |
C8 |
110.819 |
|
H3 |
C1 |
H4 |
107.353 |
|
H3 |
C1 |
C8 |
110.534 |
|
H4 |
C1 |
C8 |
110.534 |
|
H6 |
C5 |
C7 |
179.888 |
|
C8 |
C9 |
H10 |
121.465 |
|
C8 |
C9 |
H11 |
120.745 |
|
H10 |
C9 |
H11 |
117.789 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.