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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

MP2=FULL/6-311G**


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.7871 0.8290 0.1008   0.8071 0.8154 0.0265
C2 0.5092 0.1904 0.4574   -0.5022 0.2414 0.4407
C3 1.5876 0.2329 -0.3368   -1.5833 0.2412 -0.3510
C4 2.9113 -0.3839 -0.0045   -2.9196 -0.3125 0.0372
Cl5 -2.0774 -0.4046 -0.0996   2.0667 -0.4617 -0.0703
H6 -1.1338 1.5025 0.8857   1.1736 1.5455 0.7493
H7 -0.7103 1.3743 -0.8401   0.7386 1.2792 -0.9578
H8 0.5516 -0.3293 1.4129   -0.5522 -0.1927 1.4377
H9 1.5083 0.7489 -1.2939   -1.4965 0.6706 -1.3494
H10 2.8802 -0.8797 0.9685   -2.8954 -0.7231 1.0493
H11 3.1944 -1.1234 -0.7604   -3.2239 -1.1074 -0.6511
H12 3.7004 0.3743 0.0188   -3.6904 0.4637 -0.0028
Atom - Atom Distances (Å)
  C1 C2 C3 C4 Cl5 H6 H7 H8 H9 H10 H11 H12
C1 1.4884 2.4872 3.8936 1.7964 1.0907 1.0902 2.2035 2.6872 4.1378 4.5173 4.5113
C2 1.4884 1.3400 2.5126 2.7119 2.1457 2.1383 1.0886 2.0922 2.6511 3.2279 3.2265
C3 2.4872 1.3400 1.4977 3.7276 3.2422 2.6146 2.1098 1.0902 2.1477 2.1449 2.1473
C4 3.8936 2.5126 1.4977 4.9896 4.5512 4.1116 2.7533 2.2168 1.0925 1.0947 1.0947
Cl5 1.7964 2.7119 3.7276 4.9896 2.3448 2.3627 3.0340 3.9515 5.0935 5.3614 5.8313
H6 1.0907 2.1457 3.2422 4.5512 2.3448 1.7816 2.5443 3.5070 4.6683 5.3233 5.0392
H7 1.0902 2.1383 2.6146 4.1116 2.3627 1.7816 3.0937 2.3493 4.6090 4.6359 4.6035
H8 2.2035 1.0886 2.1098 2.7533 3.0340 2.5443 3.0937 3.0668 2.4337 3.5126 3.5149
H9 2.6872 2.0922 1.0902 2.2168 3.9515 3.5070 2.3493 3.0668 3.1069 2.5754 2.5825
H10 4.1378 2.6511 2.1477 1.0925 5.0935 4.6683 4.6090 2.4337 3.1069 1.7741 1.7741
H11 4.5173 3.2279 2.1449 1.0947 5.3614 5.3233 4.6359 3.5126 2.5754 1.7741 1.7625
H12 4.5113 3.2265 2.1473 1.0947 5.8313 5.0392 4.6035 3.5149 2.5825 1.7741 1.7625
Maximum atom distance is 5.8313Å 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 123.048 C2 C1 Cl5 110.955
C2 C3 C4 124.523
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 116.683 C2 C1 H6 111.675
C2 C1 H7 111.098 C2 C3 H9 118.478
C3 C2 H8 120.269 C3 C4 H10 111.061
C3 C4 H11 110.706 C3 C4 H12 110.893
C4 C3 H9 116.999 Cl5 C1 H6 106.022
Cl5 C1 H7 107.327 H6 C1 H7 109.549
H10 C4 H11 108.410 H10 C4 H12 108.413
H11 C4 H12 107.230

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