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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

BLYP/aug-cc-pVDZ


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.7658 0.8712 0.0588   0.7882 0.8529 0.0151
C2 0.5326 0.2504 0.4559   -0.5250 0.2863 0.4435
C3 1.6124 0.1954 -0.3538   -1.6076 0.2195 -0.3615
C4 2.9479 -0.3999 0.0147   -2.9572 -0.3220 0.0371
Cl5 -2.1244 -0.4236 -0.0784   2.1125 -0.4819 -0.0595
H6 -1.1565 1.5742 0.8115   1.1986 1.5817 0.7319
H7 -0.7223 1.3507 -0.9313   0.7549 1.2840 -0.9973
H8 0.5831 -0.1735 1.4704   -0.5841 -0.0857 1.4777
H9 1.5298 0.6147 -1.3703   -1.5164 0.5861 -1.3975
H10 2.9457 -0.7998 1.0446   -2.9631 -0.6707 1.0855
H11 3.2159 -1.2220 -0.6789   -3.2480 -1.1700 -0.6149
H12 3.7560 0.3545 -0.0653   -3.7457 0.4482 -0.0791
Atom - Atom Distances (Å)
  C1 C2 C3 C4 Cl5 H6 H7 H8 H9 H10 H11 H12
C1 1.4930 2.5065 3.9254 1.8818 1.1016 1.1009 2.2143 2.7162 4.1880 4.5585 4.5529
C2 1.4930 1.3507 2.5398 2.7928 2.1754 2.1702 1.1006 2.1124 2.6968 3.2643 3.2669
C3 2.5065 1.3507 1.5079 3.7977 3.3054 2.6681 2.1268 1.1027 2.1734 2.1647 2.1688
C4 3.9254 2.5398 1.5079 5.0732 4.6236 4.1748 2.7861 2.2268 1.1048 1.1085 1.1084
Cl5 1.8818 2.7928 3.7977 5.0732 2.3917 2.4169 3.1292 4.0125 5.2066 5.4330 5.9317
H6 1.1016 2.1754 3.3054 4.6236 2.3917 1.8099 2.5524 3.5913 4.7454 5.3998 5.1371
H7 1.1009 2.1702 2.6681 4.1748 2.4169 1.8099 3.1297 2.4096 4.6886 4.7108 4.6688
H8 2.2143 1.1006 2.1268 2.7861 3.1292 2.5524 3.1297 3.0963 2.4811 3.5568 3.5644
H9 2.7162 2.1124 1.1027 2.2268 4.0125 3.5913 2.4096 3.0963 3.1365 2.5874 2.5937
H10 4.1880 2.6968 2.1734 1.1048 5.2066 4.7454 4.6886 2.4811 3.1365 1.7949 1.7947
H11 4.5585 3.2643 2.1647 1.1085 5.4330 5.3998 4.7108 3.5568 2.5874 1.7949 1.7758
H12 4.5529 3.2669 2.1688 1.1084 5.9317 5.1371 4.6688 3.5644 2.5937 1.7947 1.7758
Maximum atom distance is 5.9317Å 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 123.552 C2 C1 Cl5 111.172
C2 C3 C4 125.279
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 116.433 C2 C1 H6 113.084
C2 C1 H7 112.703 C2 C3 H9 118.503
C3 C2 H8 120.014 C3 C4 H10 111.655
C3 C4 H11 110.734 C3 C4 H12 111.065
C4 C3 H9 116.218 Cl5 C1 H6 103.464
Cl5 C1 H7 105.226 H6 C1 H7 110.523
H10 C4 H11 108.379 H10 C4 H12 108.364
H11 C4 H12 106.455

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