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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
B3LYPultrafine/6-31+G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.5954 |
1.7343 |
0.0000 |
|
1.8158 |
-0.2553 |
0.0000 |
| C2 |
0.0000 |
0.5258 |
0.0000 |
|
0.5163 |
0.0998 |
0.0000 |
| C3 |
-0.8241 |
-0.6908 |
0.0000 |
|
-0.5218 |
-0.9403 |
0.0000 |
| C4 |
-0.3705 |
-1.9550 |
0.0000 |
|
-1.8491 |
-0.7349 |
0.0000 |
| C5 |
1.5033 |
0.3852 |
0.0000 |
|
0.0928 |
1.5491 |
0.0000 |
| H6 |
-1.6776 |
1.8324 |
0.0000 |
|
2.1175 |
-1.2993 |
0.0000 |
| H7 |
-0.0194 |
2.6548 |
0.0000 |
|
2.6102 |
0.4849 |
0.0000 |
| H8 |
-1.9008 |
-0.5232 |
0.0000 |
|
-0.1529 |
-1.9655 |
0.0000 |
| H9 |
0.6888 |
-2.1938 |
0.0000 |
|
-2.2847 |
0.2599 |
0.0000 |
| H10 |
-1.0575 |
-2.7953 |
0.0000 |
|
-2.5437 |
-1.5688 |
0.0000 |
| H11 |
1.9897 |
1.3639 |
0.0000 |
|
0.9614 |
2.2124 |
0.0000 |
| H12 |
1.8484 |
-0.1678 |
0.8819 |
|
-0.5156 |
1.7829 |
0.8819 |
| H13 |
1.8484 |
-0.1678 |
-0.8819 |
|
-0.5156 |
1.7829 |
-0.8819 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
|
1.3472 |
2.4359 |
3.6961 |
2.4949 |
1.0867 |
1.0859 |
2.6078 |
4.1327 |
4.5531 |
2.6115 |
3.2199 |
3.2199 |
| C2 |
1.3472 |
|
1.4695 |
2.5083 |
1.5099 |
2.1264 |
2.1291 |
2.1710 |
2.8055 |
3.4854 |
2.1590 |
2.1623 |
2.1623 |
| C3 |
2.4359 |
1.4695 |
|
1.3431 |
2.5641 |
2.6637 |
3.4411 |
1.0896 |
2.1326 |
2.1174 |
3.4842 |
2.8624 |
2.8624 |
| C4 |
3.6961 |
2.5083 |
1.3431 |
| 2.9979 |
4.0066 |
4.6232 |
2.0956 |
1.0859 |
1.0854 |
4.0725 |
2.9825 |
2.9825 |
| C5 |
2.4949 |
1.5099 |
2.5641 |
2.9979 |
| 3.4947 |
2.7331 |
3.5232 |
2.7046 |
4.0832 |
1.0929 |
1.0966 |
1.0966 |
| H6 |
1.0867 |
2.1264 |
2.6637 |
4.0066 |
3.4947 |
| 1.8510 |
2.3662 |
4.6702 |
4.6690 |
3.6972 |
4.1487 |
4.1487 |
| H7 |
1.0859 |
2.1291 |
3.4411 |
4.6232 |
2.7331 |
1.8510 |
| 3.6932 |
4.9001 |
5.5481 |
2.3881 |
3.4976 |
3.4976 |
| H8 |
2.6078 |
2.1710 |
1.0896 |
2.0956 |
3.5232 |
2.3662 |
3.6932 |
| 3.0817 |
2.4235 |
4.3240 |
3.8678 |
3.8678 |
| H9 |
4.1327 |
2.8055 |
2.1326 |
1.0859 |
2.7046 |
4.6702 |
4.9001 |
3.0817 |
| 1.8470 |
3.7881 |
2.4954 |
2.4954 |
| H10 |
4.5531 |
3.4854 |
2.1174 |
1.0854 |
4.0832 |
4.6690 |
5.5481 |
2.4235 |
1.8470 |
| 5.1559 |
4.0156 |
4.0156 |
| H11 |
2.6115 |
2.1590 |
3.4842 |
4.0725 |
1.0929 |
3.6972 |
2.3881 |
4.3240 |
3.7881 |
5.1559 |
| 1.7731 |
1.7731 |
| H12 |
3.2199 |
2.1623 |
2.8624 |
2.9825 |
1.0966 |
4.1487 |
3.4976 |
3.8678 |
2.4954 |
4.0156 |
1.7731 |
| 1.7637 |
| H13 |
3.2199 |
2.1623 |
2.8624 |
2.9825 |
1.0966 |
4.1487 |
3.4976 |
3.8678 |
2.4954 |
4.0156 |
1.7731 |
1.7637 |
|
Maximum atom distance is 5.5481Å
between atoms H7 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
119.659 |
|
C1 |
C2 |
C5 |
121.571 |
|
C2 |
C3 |
C4 |
126.147 |
|
C3 |
C2 |
C5 |
118.769 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H6 |
121.407 |
|
C2 |
C1 |
H7 |
121.739 |
|
C2 |
C3 |
H8 |
115.267 |
|
C2 |
C5 |
H11 |
111.083 |
|
C2 |
C5 |
H12 |
111.117 |
|
C2 |
C5 |
H13 |
111.117 |
|
C3 |
C4 |
H9 |
122.446 |
|
C3 |
C4 |
H10 |
120.992 |
|
C4 |
C3 |
H8 |
118.587 |
|
H6 |
C1 |
H7 |
116.854 |
|
H9 |
C4 |
H10 |
116.562 |
|
H11 |
C5 |
H12 |
108.152 |
|
H11 |
C5 |
H13 |
108.152 |
|
H12 |
C5 |
H13 |
107.060 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.