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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

B3LYP/LANL2DZ


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.7482 0.8962 0.0418   0.7693 0.8781 -0.0427
C2 0.5434 0.2768 0.4540   -0.5342 0.3299 0.4288
C3 1.6181 0.1847 -0.3623   -1.6153 0.1895 -0.3720
C4 2.9495 -0.4132 0.0222   -2.9582 -0.3388 0.0701
Cl5 -2.1381 -0.4326 -0.0694   2.1270 -0.4880 -0.0372
H6 -1.1487 1.5998 0.7732   1.1903 1.6356 0.6202
H7 -0.7142 1.3411 -0.9537   0.7401 1.2313 -1.0744
H8 0.5948 -0.1111 1.4711   -0.5889 0.0375 1.4772
H9 1.5357 0.5650 -1.3836   -1.5298 0.4732 -1.4240
H10 2.9468 -0.7709 1.0581   -2.9580 -0.6008 1.1343
H11 3.1983 -1.2600 -0.6335   -3.2306 -1.2356 -0.5049
H12 3.7592 0.3226 -0.0865   -3.7510 0.4031 -0.1024
Atom - Atom Distances (Å)
  C1 C2 C3 C4 Cl5 H6 H7 H8 H9 H10 H11 H12
C1 1.4906 2.5038 3.9227 1.9260 1.0910 1.0909 2.2048 2.7125 4.1792 4.5476 4.5456
C2 1.4906 1.3527 2.5400 2.8227 2.1714 2.1670 1.0897 2.1082 2.6905 3.2547 3.2612
C3 2.5038 1.3527 1.5093 3.8178 3.3086 2.6696 2.1203 1.0929 2.1671 2.1582 2.1632
C4 3.9227 2.5400 1.5093 5.0885 4.6272 4.1776 2.7812 2.2208 1.0960 1.0995 1.0994
Cl5 1.9260 2.8227 3.8178 5.0885 2.4123 2.4403 3.1536 4.0273 5.2194 5.4296 5.9455
H6 1.0910 2.1714 3.3086 4.6272 2.4123 1.7994 2.5404 3.5956 4.7407 5.3901 5.1437
H7 1.0909 2.1670 2.6696 4.1776 2.4403 1.7994 3.1148 2.4185 4.6809 4.7092 4.6691
H8 2.2048 1.0897 2.1203 2.7812 3.1536 2.5404 3.1148 3.0809 2.4774 3.5394 3.5535
H9 2.7125 2.1082 1.0929 2.2208 4.0273 3.5956 2.4185 3.0809 3.1206 2.5802 2.5856
H10 4.1792 2.6905 2.1671 1.0960 5.2194 4.7407 4.6809 2.4774 3.1206 1.7788 1.7793
H11 4.5476 3.2547 2.1582 1.0995 5.4296 5.3901 4.7092 3.5394 2.5802 1.7788 1.7659
H12 4.5456 3.2612 2.1632 1.0994 5.9455 5.1437 4.6691 3.5535 2.5856 1.7793 1.7659
Maximum atom distance is 5.9455Å 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 123.355 C2 C1 Cl5 110.771
C2 C3 C4 125.034
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 116.545 C2 C1 H6 113.613
C2 C1 H7 113.254 C2 C3 H9 118.708
C3 C2 H8 120.100 C3 C4 H10 111.589
C3 C4 H11 110.658 C3 C4 H12 111.064
C4 C3 H9 116.257 Cl5 C1 H6 102.634
Cl5 C1 H7 104.549 H6 C1 H7 111.111
H10 C4 H11 108.230 H10 C4 H12 108.285
H11 C4 H12 106.841

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