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Geometry for CH2ClCHCHCH3 (2-Butene, 1-chloro-) 1A C1

1910171554
InChI=1S/C4H7Cl/c1-2-3-4-5/h2-3H,4H2,1H3 INChIKey=YTKRILODNOEEPX-UHFFFAOYSA-N

PBEPBE/3-21G


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.7375 0.9244 0.0290   0.7587 0.9052 -0.0653
C2 0.5405 0.3036 0.4520   -0.5306 0.3593 0.4219
C3 1.6021 0.1786 -0.3685   -1.5997 0.1789 -0.3782
C4 2.9244 -0.4259 0.0296   -2.9332 -0.3521 0.0827
Cl5 -2.1200 -0.4465 -0.0632   2.1087 -0.5003 -0.0269
H6 -1.1586 1.6319 0.7555   1.2005 1.6708 0.5861
H7 -0.7083 1.3484 -0.9836   0.7331 1.2277 -1.1147
H8 0.5922 -0.0603 1.4848   -0.5843 0.1004 1.4857
H9 1.5200 0.5367 -1.4045   -1.5158 0.4310 -1.4448
H10 2.9096 -0.7624 1.0797   -2.9197 -0.5835 1.1609
H11 3.1628 -1.2937 -0.6147   -3.1954 -1.2734 -0.4718
H12 3.7454 0.3058 -0.0952   -3.7379 0.3828 -0.1107
Atom - Atom Distances (Å)
  C1 C2 C3 C4 Cl5 H6 H7 H8 H9 H10 H11 H12
C1 1.4825 2.4875 3.9029 1.9492 1.0980 1.0981 2.2039 2.7021 4.1534 4.5328 4.5271
C2 1.4825 1.3475 2.5286 2.8118 2.1780 2.1707 1.0962 2.1120 2.6726 3.2505 3.2514
C3 2.4875 1.3475 1.5074 3.7865 3.3162 2.6616 2.1240 1.0992 2.1662 2.1597 2.1645
C4 3.9029 2.5286 1.5074 5.0453 4.6295 4.1678 2.7732 2.2260 1.1029 1.1069 1.1068
Cl5 1.9492 2.8118 3.7865 5.0453 2.4319 2.4620 3.1466 4.0019 5.1674 5.3786 5.9136
H6 1.0980 2.1780 3.3162 4.6295 2.4319 1.8187 2.5418 3.6111 4.7316 5.3955 5.1510
H7 1.0981 2.1707 2.6616 4.1678 2.4620 1.8187 3.1254 2.4086 4.6692 4.7013 4.6596
H8 2.2039 1.0962 2.1240 2.7732 3.1466 2.5418 3.1254 3.0928 2.4551 3.5408 3.5459
H9 2.7021 2.1120 1.0992 2.2260 4.0019 3.6111 2.4086 3.0928 3.1289 2.5832 2.5923
H10 4.1534 2.6726 2.1662 1.1029 5.1674 4.7316 4.6692 2.4551 3.1289 1.7938 1.7945
H11 4.5328 3.2505 2.1597 1.1069 5.3786 5.3955 4.7013 3.5408 2.5832 1.7938 1.7799
H12 4.5271 3.2514 2.1645 1.1068 5.9136 5.1510 4.6596 3.5459 2.5923 1.7945 1.7799
Maximum atom distance is 5.9136Å between atoms Cl5 and H12.
picture of 2-Butene, 1-chloro-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C3 122.971 C2 C1 Cl5 109.290
C2 C3 C4 124.574
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 116.650 C2 C1 H6 114.308
C2 C1 H7 113.696 C2 C3 H9 119.005
C3 C2 H8 120.379 C3 C4 H10 111.223
C3 C4 H11 110.464 C3 C4 H12 110.846
C4 C3 H9 116.421 Cl5 C1 H6 102.265
Cl5 C1 H7 104.287 H6 C1 H7 111.814
H10 C4 H11 108.538 H10 C4 H12 108.604
H11 C4 H12 107.034

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