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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 (1,2-Butadiene, 3-methyl-)
1A1 C2V
1910171554
InChI=1S/C5H8/c1-4-5(2)3/h1H2,2-3H3 INChIKey=PAKGDPSCXSUALC-UHFFFAOYSA-N
G3B3
This model chemistry uses a geometry from
B3LYP/6-31G*
Point group is C2v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.0000 |
2.2424 |
|
2.2424 |
0.0000 |
0.0000 |
C2 |
0.0000 |
0.0000 |
0.9342 |
|
0.9342 |
0.0000 |
0.0000 |
H3 |
-0.9258 |
0.0000 |
2.8167 |
|
2.8167 |
0.0000 |
-0.9258 |
H4 |
0.9258 |
0.0000 |
2.8167 |
|
2.8167 |
0.0000 |
0.9258 |
C5 |
0.0000 |
0.0000 |
-0.3774 |
|
-0.3774 |
0.0000 |
0.0000 |
C6 |
0.0000 |
1.2889 |
-1.1734 |
|
-1.1734 |
1.2889 |
0.0000 |
C7 |
0.0000 |
-1.2889 |
-1.1734 |
|
-1.1734 |
-1.2889 |
0.0000 |
H8 |
0.0000 |
2.1669 |
-0.5224 |
|
-0.5224 |
2.1669 |
0.0000 |
H9 |
0.0000 |
-2.1669 |
-0.5224 |
|
-0.5224 |
-2.1669 |
0.0000 |
H10 |
0.8825 |
1.3413 |
-1.8256 |
|
-1.8256 |
1.3413 |
0.8825 |
H11 |
-0.8825 |
1.3413 |
-1.8256 |
|
-1.8256 |
1.3413 |
-0.8825 |
H12 |
-0.8825 |
-1.3413 |
-1.8256 |
|
-1.8256 |
-1.3413 |
-0.8825 |
H13 |
0.8825 |
-1.3413 |
-1.8256 |
|
-1.8256 |
-1.3413 |
0.8825 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
H3 |
H4 |
C5 |
C6 |
C7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
C1 |
|
1.3082 |
1.0894 |
1.0894 |
2.6198 |
3.6509 |
3.6509 |
3.5128 |
3.5128 |
4.3734 |
4.3734 |
4.3734 |
4.3734 |
C2 |
1.3082 |
| 2.0978 |
2.0978 |
1.3116 |
2.4706 |
2.4706 |
2.6110 |
2.6110 |
3.1929 |
3.1929 |
3.1929 |
3.1929 |
H3 |
1.0894 |
2.0978 |
| 1.8516 |
3.3256 |
4.2941 |
4.2941 |
4.0868 |
4.0868 |
5.1594 |
4.8323 |
4.8323 |
5.1594 |
H4 |
1.0894 |
2.0978 |
1.8516 |
| 3.3256 |
4.2941 |
4.2941 |
4.0868 |
4.0868 |
4.8323 |
5.1594 |
5.1594 |
4.8323 |
C5 |
2.6198 |
1.3116 |
3.3256 |
3.3256 |
|
1.5149 |
1.5149 |
2.1718 |
2.1718 |
2.1622 |
2.1622 |
2.1622 |
2.1622 |
C6 |
3.6509 |
2.4706 |
4.2941 |
4.2941 |
1.5149 |
| 2.5779 |
1.0930 |
3.5166 |
1.0986 |
1.0986 |
2.8500 |
2.8500 |
C7 |
3.6509 |
2.4706 |
4.2941 |
4.2941 |
1.5149 |
2.5779 |
| 3.5166 |
1.0930 |
2.8500 |
2.8500 |
1.0986 |
1.0986 |
H8 |
3.5128 |
2.6110 |
4.0868 |
4.0868 |
2.1718 |
1.0930 |
3.5166 |
| 4.3338 |
1.7773 |
1.7773 |
3.8451 |
3.8451 |
H9 |
3.5128 |
2.6110 |
4.0868 |
4.0868 |
2.1718 |
3.5166 |
1.0930 |
4.3338 |
| 3.8451 |
3.8451 |
1.7773 |
1.7773 |
H10 |
4.3734 |
3.1929 |
5.1594 |
4.8323 |
2.1622 |
1.0986 |
2.8500 |
1.7773 |
3.8451 |
| 1.7651 |
3.2113 |
2.6827 |
H11 |
4.3734 |
3.1929 |
4.8323 |
5.1594 |
2.1622 |
1.0986 |
2.8500 |
1.7773 |
3.8451 |
1.7651 |
| 2.6827 |
3.2113 |
H12 |
4.3734 |
3.1929 |
4.8323 |
5.1594 |
2.1622 |
2.8500 |
1.0986 |
3.8451 |
1.7773 |
3.2113 |
2.6827 |
| 1.7651 |
H13 |
4.3734 |
3.1929 |
5.1594 |
4.8323 |
2.1622 |
2.8500 |
1.0986 |
3.8451 |
1.7773 |
2.6827 |
3.2113 |
1.7651 |
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Maximum atom distance is 5.1594Å
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 |
121.699 |
C2 |
C5 |
C7 |
121.699 |
|
C6 |
C5 |
C7 |
116.603 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C2 |
C1 |
H3 |
121.811 |
|
C2 |
C1 |
H4 |
121.811 |
H3 |
C1 |
H4 |
116.377 |
|
C5 |
C6 |
H8 |
111.745 |
C5 |
C6 |
H10 |
110.640 |
|
C5 |
C6 |
H11 |
110.640 |
C5 |
C7 |
H9 |
111.745 |
|
C5 |
C7 |
H12 |
110.640 |
C5 |
C7 |
H13 |
110.640 |
|
H8 |
C6 |
H10 |
108.376 |
H8 |
C6 |
H11 |
108.376 |
|
H9 |
C7 |
H12 |
108.376 |
H9 |
C7 |
H13 |
108.376 |
|
H10 |
C6 |
H11 |
106.900 |
H12 |
C7 |
H13 |
106.900 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.