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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

PBEPBE/Def2TZVPP


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.5891 1.7394 0.0000   1.8181 -0.2585 0.0000
C2 0.0000 0.5282 0.0000   0.5191 0.0973 0.0000
C3 -0.8259 -0.6860 0.0000   -0.5221 -0.9382 0.0000
C4 -0.3693 -1.9487 0.0000   -1.8473 -0.7221 0.0000
C5 1.4982 0.3701 0.0000   0.0877 1.5407 0.0000
H6 -1.6754 1.8439 0.0000   2.1210 -1.3069 0.0000
H7 -0.0081 2.6625 0.0000   2.6183 0.4827 0.0000
H8 -1.9059 -0.5093 0.0000   -0.1493 -1.9671 0.0000
H9 0.6955 -2.1859 0.0000   -2.2766 0.2807 0.0000
H10 -1.0544 -2.7964 0.0000   -2.5542 -1.5517 0.0000
H11 1.9945 1.3476 0.0000   0.9570 2.2087 0.0000
H12 1.8354 -0.1897 0.8846   -0.5246 1.7690 0.8846
H13 1.8354 -0.1897 -0.8846   -0.5246 1.7690 -0.8846
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13
C1 1.3469 2.4369 3.6947 2.4964 1.0913 1.0908 2.6058 4.1301 4.5596 2.6132 3.2221 3.2221
C2 1.3469 1.4685 2.5043 1.5065 2.1303 2.1343 2.1700 2.8018 3.4878 2.1563 2.1602 2.1602
C3 2.4369 1.4685 1.3427 2.5528 2.6687 3.4469 1.0943 2.1364 2.1227 3.4772 2.8480 2.8480
C4 3.6947 2.5043 1.3427 2.9773 4.0112 4.6253 2.1056 1.0908 1.0900 4.0563 2.9559 2.9559
C5 2.4964 1.5065 2.5528 2.9773 3.4991 2.7429 3.5158 2.6791 4.0673 1.0963 1.0997 1.0997
H6 1.0913 2.1303 2.6687 4.0112 3.4991 1.8574 2.3644 4.6755 4.6817 3.7033 4.1525 4.1525
H7 1.0908 2.1343 3.4469 4.6253 2.7429 1.8574 3.6962 4.8991 5.5583 2.3956 3.5093 3.5093
H8 2.6058 2.1700 1.0943 2.1056 3.5158 2.3644 3.6962 3.0949 2.4405 4.3199 3.8577 3.8577
H9 4.1301 2.8018 2.1364 1.0908 2.6791 4.6755 4.8991 3.0949 1.8533 3.7648 2.4631 2.4631
H10 4.5596 3.4878 2.1227 1.0900 4.0673 4.6817 5.5583 2.4405 1.8533 5.1449 3.9911 3.9911
H11 2.6132 2.1563 3.4772 4.0563 1.0963 3.7033 2.3956 4.3199 3.7648 5.1449 1.7807 1.7807
H12 3.2221 2.1602 2.8480 2.9559 1.0997 4.1525 3.5093 3.8577 2.4631 3.9911 1.7807 1.7691
H13 3.2221 2.1602 2.8480 2.9559 1.0997 4.1525 3.5093 3.8577 2.4631 3.9911 1.7807 1.7691
Maximum atom distance is 5.5583Å 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 119.837 C1 C2 C5 121.962
C2 C3 C4 125.892 C3 C2 C5 118.201
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H6 121.434 C2 C1 H7 121.872
C2 C3 H8 114.928 C2 C5 H11 110.895
C2 C5 H12 110.997 C2 C5 H13 110.997
C3 C4 H9 122.441 C3 C4 H10 121.169
C4 C3 H8 119.180 H6 C1 H7 116.695
H9 C4 H10 116.390 H11 C5 H12 108.363
H11 C5 H13 108.363 H12 C5 H13 107.090

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.