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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.
picture of 1,3-Butadiene, 2-methyl-
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.