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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for C5H8 (1,2-Butadiene, 3-methyl-)
1A1 C2V
1910171554
InChI=1S/C5H8/c1-4-5(2)3/h1H2,2-3H3 INChIKey=PAKGDPSCXSUALC-UHFFFAOYSA-N
PBEPBE/cc-pVTZ
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
2.2442 |
|
2.2442 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
0.9342 |
|
0.9342 |
0.0000 |
0.0000 |
| H3 |
-0.9312 |
0.0000 |
2.8173 |
|
2.8173 |
0.0000 |
-0.9312 |
| H4 |
0.9312 |
0.0000 |
2.8173 |
|
2.8173 |
0.0000 |
0.9312 |
| C5 |
0.0000 |
0.0000 |
-0.3790 |
|
-0.3790 |
0.0000 |
0.0000 |
| C6 |
0.0000 |
1.2859 |
-1.1734 |
|
-1.1734 |
1.2859 |
0.0000 |
| C7 |
0.0000 |
-1.2859 |
-1.1734 |
|
-1.1734 |
-1.2859 |
0.0000 |
| H8 |
0.0000 |
2.1665 |
-0.5208 |
|
-0.5208 |
2.1665 |
0.0000 |
| H9 |
0.0000 |
-2.1665 |
-0.5208 |
|
-0.5208 |
-2.1665 |
0.0000 |
| H10 |
0.8854 |
1.3348 |
-1.8274 |
|
-1.8274 |
1.3348 |
0.8854 |
| H11 |
-0.8854 |
1.3348 |
-1.8274 |
|
-1.8274 |
1.3348 |
-0.8854 |
| H12 |
-0.8854 |
-1.3348 |
-1.8274 |
|
-1.8274 |
-1.3348 |
-0.8854 |
| H13 |
0.8854 |
-1.3348 |
-1.8274 |
|
-1.8274 |
-1.3348 |
0.8854 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
H4 |
C5 |
C6 |
C7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
|
1.3099 |
1.0935 |
1.0935 |
2.6231 |
3.6514 |
3.6514 |
3.5126 |
3.5126 |
4.3753 |
4.3753 |
4.3753 |
4.3753 |
| C2 |
1.3099 |
| 2.1008 |
2.1008 |
1.3132 |
2.4689 |
2.4689 |
2.6097 |
2.6097 |
3.1925 |
3.1925 |
3.1925 |
3.1925 |
| H3 |
1.0935 |
2.1008 |
| 1.8625 |
3.3292 |
4.2949 |
4.2949 |
4.0870 |
4.0870 |
5.1629 |
4.8329 |
4.8329 |
5.1629 |
| H4 |
1.0935 |
2.1008 |
1.8625 |
| 3.3292 |
4.2949 |
4.2949 |
4.0870 |
4.0870 |
4.8329 |
5.1629 |
5.1629 |
4.8329 |
| C5 |
2.6231 |
1.3132 |
3.3292 |
3.3292 |
|
1.5115 |
1.5115 |
2.1711 |
2.1711 |
2.1595 |
2.1595 |
2.1595 |
2.1595 |
| C6 |
3.6514 |
2.4689 |
4.2949 |
4.2949 |
1.5115 |
| 2.5717 |
1.0960 |
3.5135 |
1.1018 |
1.1018 |
2.8424 |
2.8424 |
| C7 |
3.6514 |
2.4689 |
4.2949 |
4.2949 |
1.5115 |
2.5717 |
| 3.5135 |
1.0960 |
2.8424 |
2.8424 |
1.1018 |
1.1018 |
| H8 |
3.5126 |
2.6097 |
4.0870 |
4.0870 |
2.1711 |
1.0960 |
3.5135 |
| 4.3329 |
1.7840 |
1.7840 |
3.8406 |
3.8406 |
| H9 |
3.5126 |
2.6097 |
4.0870 |
4.0870 |
2.1711 |
3.5135 |
1.0960 |
4.3329 |
| 3.8406 |
3.8406 |
1.7840 |
1.7840 |
| H10 |
4.3753 |
3.1925 |
5.1629 |
4.8329 |
2.1595 |
1.1018 |
2.8424 |
1.7840 |
3.8406 |
| 1.7708 |
3.2035 |
2.6696 |
| H11 |
4.3753 |
3.1925 |
4.8329 |
5.1629 |
2.1595 |
1.1018 |
2.8424 |
1.7840 |
3.8406 |
1.7708 |
| 2.6696 |
3.2035 |
| H12 |
4.3753 |
3.1925 |
4.8329 |
5.1629 |
2.1595 |
2.8424 |
1.1018 |
3.8406 |
1.7840 |
3.2035 |
2.6696 |
| 1.7708 |
| H13 |
4.3753 |
3.1925 |
5.1629 |
4.8329 |
2.1595 |
2.8424 |
1.1018 |
3.8406 |
1.7840 |
2.6696 |
3.2035 |
1.7708 |
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Maximum atom distance is 5.1629Å
between atoms H3 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C5 |
180.000 |
|
C2 |
C5 |
C6 |
121.707 |
|
C2 |
C5 |
C7 |
121.707 |
|
C6 |
C5 |
C7 |
116.585 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H3 |
121.613 |
|
C2 |
C1 |
H4 |
121.613 |
|
H3 |
C1 |
H4 |
116.775 |
|
C5 |
C6 |
H8 |
111.751 |
|
C5 |
C6 |
H10 |
110.471 |
|
C5 |
C6 |
H11 |
110.471 |
|
C5 |
C7 |
H9 |
111.751 |
|
C5 |
C7 |
H12 |
110.471 |
|
C5 |
C7 |
H13 |
110.471 |
|
H8 |
C6 |
H10 |
108.526 |
|
H8 |
C6 |
H11 |
108.526 |
|
H9 |
C7 |
H12 |
108.526 |
|
H9 |
C7 |
H13 |
108.526 |
|
H10 |
C6 |
H11 |
106.943 |
|
H12 |
C7 |
H13 |
106.943 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.