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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

TPSSh/3-21G*


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.7707 0.8724 0.0682   0.7914 0.8563 -0.0136
C2 0.5273 0.2417 0.4564   -0.5190 0.2945 0.4345
C3 1.5930 0.2108 -0.3533   -1.5896 0.2161 -0.3655
C4 2.9233 -0.4029 0.0116   -2.9319 -0.3300 0.0579
Cl5 -2.0978 -0.4248 -0.0827   2.0867 -0.4807 -0.0511
H6 -1.1516 1.5615 0.8249   1.1926 1.6017 0.6763
H7 -0.7201 1.3618 -0.9063   0.7469 1.2567 -1.0282
H8 0.5697 -0.2055 1.4478   -0.5663 -0.0602 1.4624
H9 1.5203 0.6520 -1.3487   -1.5120 0.5637 -1.3970
H10 2.8979 -0.8258 1.0221   -2.9109 -0.6604 1.1024
H11 3.1838 -1.2026 -0.6962   -3.2150 -1.1840 -0.5738
H12 3.7247 0.3484 -0.0345   -3.7156 0.4329 -0.0533
Atom - Atom Distances (Å)
  C1 C2 C3 C4 Cl5 H6 H7 H8 H9 H10 H11 H12
C1 1.4944 2.4905 3.9084 1.8619 1.0921 1.0917 2.2049 2.7027 4.1536 4.5308 4.5269
C2 1.4944 1.3388 2.5208 2.7616 2.1672 2.1605 1.0884 2.1006 2.6607 3.2360 3.2365
C3 2.4905 1.3388 1.5098 3.7549 3.2781 2.6422 2.1129 1.0912 2.1607 2.1554 2.1597
C4 3.9084 2.5208 1.5098 5.0221 4.5963 4.1510 2.7643 2.2207 1.0957 1.0993 1.0993
Cl5 1.8619 2.7616 3.7549 5.0221 2.3800 2.4017 3.0832 3.9815 5.1322 5.3737 5.8738
H6 1.0921 2.1672 3.2781 4.5963 2.3800 1.7953 2.5443 3.5624 4.7050 5.3619 5.0979
H7 1.0917 2.1605 2.6422 4.1510 2.4017 1.7953 3.1083 2.3914 4.6469 4.6755 4.6414
H8 2.2049 1.0884 2.1129 2.7643 3.0832 2.5443 3.1083 3.0756 2.4468 3.5248 3.5296
H9 2.7027 2.1006 1.0912 2.2207 3.9815 3.5624 2.3914 3.0756 3.1148 2.5754 2.5843
H10 4.1536 2.6607 2.1607 1.0957 5.1322 4.7050 4.6469 2.4468 3.1148 1.7822 1.7828
H11 4.5308 3.2360 2.1554 1.0993 5.3737 5.3619 4.6755 3.5248 2.5754 1.7822 1.7708
H12 4.5269 3.2365 2.1597 1.0993 5.8738 5.0979 4.6414 3.5296 2.5843 1.7828 1.7708
Maximum atom distance is 5.8738Å 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 122.959 C2 C1 Cl5 110.253
C2 C3 C4 124.376
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 116.348 C2 C1 H6 112.910
C2 C1 H7 112.385 C2 C3 H9 119.294
C3 C2 H8 120.693 C3 C4 H10 111.059
C3 C4 H11 110.418 C3 C4 H12 110.756
C4 C3 H9 116.330 Cl5 C1 H6 104.312
Cl5 C1 H7 105.845 H6 C1 H7 110.593
H10 C4 H11 108.572 H10 C4 H12 108.621
H11 C4 H12 107.303

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