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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 C5H8 (1,3-Butadiene, 2-methyl-)
1A' CS
1910171554
InChI=1S/C5H8/c1-4-5(2)3/h4H,1-2H2,3H3 INChIKey=RRHGJUQNOFWUDK-UHFFFAOYSA-N
QCISD/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.5899 |
1.7384 |
0.0000 |
|
1.8158 |
-0.2693 |
0.0000 |
| C2 |
0.0000 |
0.5285 |
0.0000 |
|
0.5199 |
0.0946 |
0.0000 |
| C3 |
-0.8313 |
-0.6907 |
0.0000 |
|
-0.5309 |
-0.9415 |
0.0000 |
| C4 |
-0.3683 |
-1.9520 |
0.0000 |
|
-1.8546 |
-0.7116 |
0.0000 |
| C5 |
1.5020 |
0.3769 |
0.0000 |
|
0.1021 |
1.5452 |
0.0000 |
| H6 |
-1.6736 |
1.8455 |
0.0000 |
|
2.1152 |
-1.3164 |
0.0000 |
| H7 |
-0.0114 |
2.6602 |
0.0000 |
|
2.6194 |
0.4648 |
0.0000 |
| H8 |
-1.9108 |
-0.5257 |
0.0000 |
|
-0.1753 |
-1.9740 |
0.0000 |
| H9 |
0.6939 |
-2.1866 |
0.0000 |
|
-2.2755 |
0.2915 |
0.0000 |
| H10 |
-1.0486 |
-2.8006 |
0.0000 |
|
-2.5678 |
-1.5328 |
0.0000 |
| H11 |
1.9916 |
1.3568 |
0.0000 |
|
0.9785 |
2.2022 |
0.0000 |
| H12 |
1.8418 |
-0.1777 |
0.8847 |
|
-0.5043 |
1.7803 |
0.8847 |
| H13 |
1.8418 |
-0.1777 |
-0.8847 |
|
-0.5043 |
1.7803 |
-0.8847 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
|
1.3460 |
2.4411 |
3.6970 |
2.4959 |
1.0890 |
1.0883 |
2.6212 |
4.1296 |
4.5621 |
2.6095 |
3.2197 |
3.2197 |
| C2 |
1.3460 |
|
1.4756 |
2.5077 |
1.5096 |
2.1297 |
2.1318 |
2.1823 |
2.8023 |
3.4903 |
2.1570 |
2.1618 |
2.1618 |
| C3 |
2.4411 |
1.4756 |
|
1.3435 |
2.5660 |
2.6725 |
3.4498 |
1.0921 |
2.1363 |
2.1211 |
3.4873 |
2.8620 |
2.8620 |
| C4 |
3.6970 |
2.5077 |
1.3435 |
| 2.9870 |
4.0156 |
4.6260 |
2.1009 |
1.0878 |
1.0877 |
4.0641 |
2.9691 |
2.9691 |
| C5 |
2.4959 |
1.5096 |
2.5660 |
2.9870 |
| 3.4988 |
2.7394 |
3.5302 |
2.6879 |
4.0746 |
1.0954 |
1.0981 |
1.0981 |
| H6 |
1.0890 |
2.1297 |
2.6725 |
4.0156 |
3.4988 |
| 1.8511 |
2.3831 |
4.6758 |
4.6880 |
3.6977 |
4.1514 |
4.1514 |
| H7 |
1.0883 |
2.1318 |
3.4498 |
4.6260 |
2.7394 |
1.8511 |
| 3.7092 |
4.8979 |
5.5585 |
2.3898 |
3.5030 |
3.5030 |
| H8 |
2.6212 |
2.1823 |
1.0921 |
2.1009 |
3.5302 |
2.3831 |
3.7092 |
| 3.0892 |
2.4328 |
4.3327 |
3.8711 |
3.8711 |
| H9 |
4.1296 |
2.8023 |
2.1363 |
1.0878 |
2.6879 |
4.6758 |
4.8979 |
3.0892 |
| 1.8475 |
3.7736 |
2.4771 |
2.4771 |
| H10 |
4.5621 |
3.4903 |
2.1211 |
1.0877 |
4.0746 |
4.6880 |
5.5585 |
2.4328 |
1.8475 |
| 5.1505 |
4.0021 |
4.0021 |
| H11 |
2.6095 |
2.1570 |
3.4873 |
4.0641 |
1.0954 |
3.6977 |
2.3898 |
4.3327 |
3.7736 |
5.1505 |
| 1.7776 |
1.7776 |
| H12 |
3.2197 |
2.1618 |
2.8620 |
2.9691 |
1.0981 |
4.1514 |
3.5030 |
3.8711 |
2.4771 |
4.0021 |
1.7776 |
| 1.7695 |
| H13 |
3.2197 |
2.1618 |
2.8620 |
2.9691 |
1.0981 |
4.1514 |
3.5030 |
3.8711 |
2.4771 |
4.0021 |
1.7776 |
1.7695 |
|
Maximum atom distance is 5.5585Å
between atoms H7 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
119.722 |
|
C1 |
C2 |
C5 |
121.753 |
|
C2 |
C3 |
C4 |
125.556 |
|
C3 |
C2 |
C5 |
118.525 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H6 |
121.637 |
|
C2 |
C1 |
H7 |
121.902 |
|
C2 |
C3 |
H8 |
115.595 |
|
C2 |
C5 |
H11 |
110.788 |
|
C2 |
C5 |
H12 |
111.011 |
|
C2 |
C5 |
H13 |
111.011 |
|
C3 |
C4 |
H9 |
122.612 |
|
C3 |
C4 |
H10 |
121.125 |
|
C4 |
C3 |
H8 |
118.849 |
|
H6 |
C1 |
H7 |
116.461 |
|
H9 |
C4 |
H10 |
116.263 |
|
H11 |
C5 |
H12 |
108.270 |
|
H11 |
C5 |
H13 |
108.270 |
|
H12 |
C5 |
H13 |
107.361 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.