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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/6-31G*


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.7719 0.8391 0.0898   0.7913 0.8257 0.0010
C2 0.5242 0.2037 0.4574   -0.5164 0.2612 0.4367
C3 1.6084 0.2145 -0.3406   -1.6053 0.2163 -0.3537
C4 2.9391 -0.3859 0.0002   -2.9470 -0.3154 0.0518
Cl5 -2.1144 -0.4065 -0.0935   2.1040 -0.4630 -0.0608
H6 -1.1384 1.5298 0.8655   1.1785 1.5827 0.7011
H7 -0.7128 1.3718 -0.8714   0.7380 1.2596 -1.0090
H8 0.5683 -0.2879 1.4384   -0.5651 -0.1275 1.4626
H9 1.5303 0.7018 -1.3241   -1.5226 0.5996 -1.3819
H10 2.9318 -0.8579 0.9965   -2.9439 -0.6841 1.0908
H11 3.2284 -1.1530 -0.7424   -3.2586 -1.1468 -0.6079
H12 3.7391 0.3780 -0.0138   -3.7295 0.4615 -0.0361
Atom - Atom Distances (Å)
  C1 C2 C3 C4 Cl5 H6 H7 H8 H9 H10 H11 H12
C1 1.4895 2.4983 3.9090 1.8405 1.1015 1.1006 2.2102 2.7052 4.1736 4.5457 4.5357
C2 1.4895 1.3463 2.5276 2.7637 2.1654 2.1588 1.0981 2.1057 2.6860 3.2548 3.2539
C3 2.4983 1.3463 1.4991 3.7824 3.2756 2.6475 2.1211 1.1004 2.1655 2.1578 2.1617
C4 3.9090 2.5276 1.4991 5.0545 4.5875 4.1455 2.7747 2.2185 1.1025 1.1062 1.1062
Cl5 1.8405 2.7637 3.7824 5.0545 2.3710 2.3942 3.0915 4.0033 5.1823 5.4336 5.9064
H6 1.1015 2.1654 3.2756 4.5875 2.3710 1.7953 2.5583 3.5499 4.7207 5.3714 5.0882
H7 1.1006 2.1588 2.6475 4.1455 2.3942 1.7953 3.1194 2.3843 4.6630 4.6824 4.6413
H8 2.2102 1.0981 2.1211 2.7747 3.0915 2.5583 3.1194 3.0881 2.4712 3.5469 3.5505
H9 2.7052 2.1057 1.1004 2.2185 4.0033 3.5499 2.3843 3.0881 3.1276 2.5812 2.5885
H10 4.1736 2.6860 2.1655 1.1025 5.1823 4.7207 4.6630 2.4712 3.1276 1.7885 1.7888
H11 4.5457 3.2548 2.1578 1.1062 5.4336 5.3714 4.6824 3.5469 2.5812 1.7885 1.7708
H12 4.5357 3.2539 2.1617 1.1062 5.9064 5.0882 4.6413 3.5505 2.5885 1.7888 1.7708
Maximum atom distance is 5.9064Å 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 123.438 C2 C1 Cl5 111.755
C2 C3 C4 125.232
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 116.512 C2 C1 H6 112.531
C2 C1 H7 112.043 C2 C3 H9 118.433
C3 C2 H8 120.050 C3 C4 H10 111.781
C3 C4 H11 110.934 C3 C4 H12 111.253
C4 C3 H9 116.334 Cl5 C1 H6 104.587
Cl5 C1 H7 106.248 H6 C1 H7 109.232
H10 C4 H11 108.147 H10 C4 H12 108.171
H11 C4 H12 106.336

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