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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

MP2/6-311G**


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.7877 0.8293 0.1027   0.8077 0.8158 0.0284
C2 0.5098 0.1880 0.4576   -0.5029 0.2390 0.4412
C3 1.5896 0.2346 -0.3364   -1.5853 0.2430 -0.3507
C4 2.9149 -0.3842 -0.0053   -2.9232 -0.3128 0.0365
Cl5 -2.0802 -0.4043 -0.1004   2.0695 -0.4615 -0.0713
H6 -1.1338 1.5011 0.8897   1.1736 1.5445 0.7535
H7 -0.7108 1.3770 -0.8374   0.7391 1.2821 -0.9552
H8 0.5516 -0.3360 1.4113   -0.5523 -0.1997 1.4367
H9 1.5110 0.7549 -1.2917   -1.4991 0.6769 -1.3476
H10 2.8827 -0.8843 0.9661   -2.8981 -0.7279 1.0472
H11 3.1985 -1.1206 -0.7645   -3.2281 -1.1048 -0.6556
H12 3.7040 0.3747 0.0220   -3.6939 0.4644 0.0005
Atom - Atom Distances (Å)
  C1 C2 C3 C4 Cl5 H6 H7 H8 H9 H10 H11 H12
C1 1.4902 2.4896 3.8978 1.7983 1.0911 1.0907 2.2054 2.6896 4.1417 4.5215 4.5153
C2 1.4902 1.3411 2.5152 2.7149 2.1477 2.1402 1.0890 2.0938 2.6531 3.2304 3.2291
C3 2.4896 1.3411 1.4996 3.7325 3.2442 2.6168 2.1113 1.0906 2.1495 2.1467 2.1491
C4 3.8978 2.5152 1.4996 4.9961 4.5549 4.1158 2.7558 2.2188 1.0930 1.0951 1.0951
Cl5 1.7983 2.7149 3.7325 4.9961 2.3467 2.3646 3.0358 3.9573 5.0989 5.3684 5.8377
H6 1.0911 2.1477 3.2442 4.5549 2.3467 1.7825 2.5471 3.5087 4.6721 5.3272 5.0424
H7 1.0907 2.1402 2.6168 4.1158 2.3646 1.7825 3.0959 2.3516 4.6129 4.6396 4.6080
H8 2.2054 1.0890 2.1113 2.7558 3.0358 2.5471 3.0959 3.0687 2.4358 3.5152 3.5175
H9 2.6896 2.0938 1.0906 2.2188 3.9573 3.5087 2.3516 3.0687 3.1090 2.5774 2.5845
H10 4.1417 2.6531 2.1495 1.0930 5.0989 4.6721 4.6129 2.4358 3.1090 1.7750 1.7750
H11 4.5215 3.2304 2.1467 1.0951 5.3684 5.3272 4.6396 3.5152 2.5774 1.7750 1.7635
H12 4.5153 3.2291 2.1491 1.0951 5.8377 5.0424 4.6080 3.5175 2.5845 1.7750 1.7635
Maximum atom distance is 5.8377Å 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 123.029 C2 C1 Cl5 110.947
C2 C3 C4 124.503
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 116.682 C2 C1 H6 111.678
C2 C1 H7 111.100 C2 C3 H9 118.499
C3 C2 H8 120.290 C3 C4 H10 111.040
C3 C4 H11 110.687 C3 C4 H12 110.876
C4 C3 H9 116.998 Cl5 C1 H6 106.012
Cl5 C1 H7 107.324 H6 C1 H7 109.566
H10 C4 H11 108.426 H10 C4 H12 108.431
H11 C4 H12 107.254

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