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Geometry for C5H8 (1,2-Butadiene, 3-methyl-) 1A1 C2V

1910171554
InChI=1S/C5H8/c1-4-5(2)3/h1H2,2-3H3 INChIKey=PAKGDPSCXSUALC-UHFFFAOYSA-N

LSDA/aug-cc-pVDZ


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 2.2420   2.2420 0.0000 0.0000
C2 0.0000 0.0000 0.9316   0.9316 0.0000 0.0000
H3 -0.9388 0.0000 2.8190   2.8190 0.0000 -0.9388
H4 0.9388 0.0000 2.8190   2.8190 0.0000 0.9388
C5 0.0000 0.0000 -0.3831   -0.3831 0.0000 0.0000
C6 0.0000 1.2688 -1.1688   -1.1688 1.2688 0.0000
C7 0.0000 -1.2688 -1.1688   -1.1688 -1.2688 0.0000
H8 0.0000 2.1592 -0.5159   -0.5159 2.1592 0.0000
H9 0.0000 -2.1592 -0.5159   -0.5159 -2.1592 0.0000
H10 0.8900 1.3141 -1.8309   -1.8309 1.3141 0.8900
H11 -0.8900 1.3141 -1.8309   -1.8309 1.3141 -0.8900
H12 -0.8900 -1.3141 -1.8309   -1.8309 -1.3141 -0.8900
H13 0.8900 -1.3141 -1.8309   -1.8309 -1.3141 0.8900
Atom - Atom Distances (Å)
  C1 C2 H3 H4 C5 C6 C7 H8 H9 H10 H11 H12 H13
C1 1.3104 1.1019 1.1019 2.6251 3.6392 3.6392 3.5026 3.5026 4.3713 4.3713 4.3713 4.3713
C2 1.3104 2.1080 2.1080 1.3147 2.4540 2.4540 2.5995 2.5995 3.1860 3.1860 3.1860 3.1860
H3 1.1019 2.1080 1.8776 3.3368 4.2888 4.2888 4.0823 4.0823 5.1666 4.8323 4.8323 5.1666
H4 1.1019 2.1080 1.8776 3.3368 4.2888 4.2888 4.0823 4.0823 4.8323 5.1666 5.1666 4.8323
C5 2.6251 1.3147 3.3368 3.3368 1.4925 1.4925 2.1633 2.1633 2.1483 2.1483 2.1483 2.1483
C6 3.6392 2.4540 4.2888 4.2888 1.4925 2.5377 1.1041 3.4897 1.1102 1.1102 2.8111 2.8111
C7 3.6392 2.4540 4.2888 4.2888 1.4925 2.5377 3.4897 1.1041 2.8111 2.8111 1.1102 1.1102
H8 3.5026 2.5995 4.0823 4.0823 2.1633 1.1041 3.4897 4.3184 1.7988 1.7988 3.8191 3.8191
H9 3.5026 2.5995 4.0823 4.0823 2.1633 3.4897 1.1041 4.3184 3.8191 3.8191 1.7988 1.7988
H10 4.3713 3.1860 5.1666 4.8323 2.1483 1.1102 2.8111 1.7988 3.8191 1.7801 3.1743 2.6282
H11 4.3713 3.1860 4.8323 5.1666 2.1483 1.1102 2.8111 1.7988 3.8191 1.7801 2.6282 3.1743
H12 4.3713 3.1860 4.8323 5.1666 2.1483 2.8111 1.1102 3.8191 1.7988 3.1743 2.6282 1.7801
H13 4.3713 3.1860 5.1666 4.8323 2.1483 2.8111 1.1102 3.8191 1.7988 2.6282 3.1743 1.7801
Maximum atom distance is 5.1666Å between atoms H3 and H10.
picture of 1,2-Butadiene, 3-methyl-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C5 180.000 C2 C5 C6 121.770
C2 C5 C7 121.770 C6 C5 C7 116.461
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H3 121.574 C2 C1 H4 121.574
H3 C1 H4 116.853 C5 C6 H8 111.977
C5 C6 H10 110.404 C5 C6 H11 110.404
C5 C7 H9 111.977 C5 C7 H12 110.404
C5 C7 H13 110.404 H8 C6 H10 108.650
H8 C6 H11 108.650 H9 C7 H12 108.650
H9 C7 H13 108.650 H10 C6 H11 106.584
H12 C7 H13 106.584

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