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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

HF/6-311G*


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.7733 0.8203 0.1207   0.7920 0.8108 0.0284
C2 0.5241 0.1573 0.4440   -0.5173 0.2157 0.4271
C3 1.5967 0.2457 -0.3178   -1.5932 0.2463 -0.3345
C4 2.9257 -0.3816 -0.0148   -2.9334 -0.3148 0.0404
Cl5 -2.1010 -0.3924 -0.1064   2.0910 -0.4489 -0.0740
H6 -1.1119 1.4591 0.9209   1.1503 1.5238 0.7539
H7 -0.7230 1.3868 -0.7941   0.7474 1.2772 -0.9416
H8 0.5510 -0.4080 1.3614   -0.5499 -0.2474 1.4000
H9 1.5382 0.8072 -1.2385   -1.5291 0.7047 -1.3103
H10 2.9053 -0.9311 0.9185   -2.9183 -0.7616 1.0271
H11 3.2152 -1.0670 -0.8057   -3.2436 -1.0742 -0.6711
H12 3.7031 0.3737 0.0530   -3.6935 0.4608 0.0308
Atom - Atom Distances (Å)
  C1 C2 C3 C4 Cl5 H6 H7 H8 H9 H10 H11 H12
C1 1.4924 2.4777 3.8917 1.8125 1.0784 1.0772 2.1913 2.6815 4.1516 4.5087 4.4991
C2 1.4924 1.3185 2.5037 2.7379 2.1445 2.1447 1.0780 2.0692 2.6608 3.2098 3.2102
C3 2.4777 1.3185 1.5005 3.7583 3.2161 2.6286 2.0834 1.0800 2.1508 2.1404 2.1426
C4 3.8917 2.5037 1.5005 5.0275 4.5350 4.1288 2.7448 2.1990 1.0832 1.0859 1.0860
Cl5 1.8125 2.7379 3.7583 5.0275 2.3370 2.3532 3.0311 3.9956 5.1384 5.4043 5.8566
H6 1.0784 2.1445 3.2161 4.5350 2.3370 1.7600 2.5388 3.4801 4.6746 5.2997 5.0116
H7 1.0772 2.1447 2.6286 4.1288 2.3532 1.7600 3.0807 2.3762 4.6336 4.6401 4.6189
H8 2.1913 1.0780 2.0834 2.7448 3.0311 2.5388 3.0807 3.0350 2.4521 3.4970 3.5012
H9 2.6815 2.0692 1.0800 2.1990 3.9956 3.4801 2.3762 3.0350 3.0892 2.5520 2.5579
H10 4.1516 2.6608 2.1508 1.0832 5.1384 4.6746 4.6336 2.4521 3.0892 1.7571 1.7572
H11 4.5087 3.2098 2.1404 1.0859 5.4043 5.2997 4.6401 3.4970 2.5520 1.7571 1.7468
H12 4.4991 3.2102 2.1426 1.0860 5.8566 5.0116 4.6189 3.5012 2.5579 1.7572 1.7468
Maximum atom distance is 5.8566Å 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 123.521 C2 C1 Cl5 111.513
C2 C3 C4 125.155
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 116.038 C2 C1 H6 112.052
C2 C1 H7 112.145 C2 C3 H9 118.904
C3 C2 H8 120.439 C3 C4 H10 111.678
C3 C4 H11 110.671 C3 C4 H12 110.847
C4 C3 H9 115.941 Cl5 C1 H6 105.028
Cl5 C1 H7 106.242 H6 C1 H7 109.465
H10 C4 H11 108.202 H10 C4 H12 108.203
H11 C4 H12 107.074

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