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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

PBE1PBE/STO-3G


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.7876 0.8649 0.0447   0.8070 0.8464 -0.0528
C2 0.5374 0.2653 0.4568   -0.5281 0.3254 0.4280
C3 1.5895 0.1874 -0.3637   -1.5874 0.1835 -0.3744
C4 2.9362 -0.3967 0.0206   -2.9441 -0.3245 0.0771
Cl5 -2.1009 -0.4283 -0.0712   2.0902 -0.4817 -0.0342
H6 -1.1603 1.5950 0.7843   1.2012 1.6433 0.6018
H7 -0.7283 1.3401 -0.9481   0.7513 1.2127 -1.0909
H8 0.5963 -0.1156 1.4829   -0.5881 0.0590 1.4895
H9 1.5047 0.5706 -1.3898   -1.5015 0.4516 -1.4363
H10 2.9282 -0.7551 1.0572   -2.9367 -0.5689 1.1463
H11 3.1915 -1.2381 -0.6413   -3.2229 -1.2263 -0.4887
H12 3.7298 0.3583 -0.0860   -3.7214 0.4326 -0.1069
Atom - Atom Distances (Å)
  C1 C2 C3 C4 Cl5 H6 H7 H8 H9 H10 H11 H12
C1 1.5117 2.5052 3.9318 1.8468 1.1041 1.1022 2.2238 2.7201 4.1781 4.5526 4.5476
C2 1.5117 1.3364 2.5264 2.7786 2.1812 2.1751 1.0961 2.1069 2.6678 3.2419 3.2395
C3 2.5052 1.3364 1.5174 3.7528 3.2955 2.6537 2.1185 1.0986 2.1678 2.1623 2.1650
C4 3.9318 2.5264 1.5174 5.0380 4.6186 4.1693 2.7736 2.2303 1.0968 1.1005 1.1005
Cl5 1.8468 2.7786 3.7528 5.0380 2.3896 2.4042 3.1285 3.9670 5.1644 5.3842 5.8835
H6 1.1041 2.1812 3.2955 4.6186 2.3896 1.8036 2.5494 3.5886 4.7237 5.3848 5.1186
H7 1.1022 2.1751 2.6537 4.1693 2.4042 1.8036 3.1278 2.4028 4.6670 4.7017 4.6456
H8 2.2238 1.0961 2.1185 2.7736 3.1285 2.5494 3.1278 3.0901 2.4552 3.5366 3.5363
H9 2.7201 2.1069 1.0986 2.2303 3.9670 3.5886 2.4028 3.0901 3.1259 2.5839 2.5876
H10 4.1781 2.6678 2.1678 1.0968 5.1644 4.7237 4.6670 2.4552 3.1259 1.7853 1.7858
H11 4.5526 3.2419 2.1623 1.1005 5.3842 5.3848 4.7017 3.5366 2.5839 1.7853 1.7738
H12 4.5476 3.2395 2.1650 1.1005 5.8835 5.1186 4.6456 3.5363 2.5876 1.7858 1.7738
Maximum atom distance is 5.8835Å 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 123.072 C2 C1 Cl5 111.262
C2 C3 C4 124.443
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 116.114 C2 C1 H6 112.057
C2 C1 H7 111.682 C2 C3 H9 119.500
C3 C2 H8 120.814 C3 C4 H10 111.015
C3 C4 H11 110.355 C3 C4 H12 110.572
C4 C3 H9 116.055 Cl5 C1 H6 105.367
Cl5 C1 H7 106.476 H6 C1 H7 109.665
H10 C4 H11 108.679 H10 C4 H12 108.725
H11 C4 H12 107.394

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