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Geometry for CHClCHCH2CH3 ((Z)-1-Chloro-1-butene) 1A' CS

1910171554
InChI=1S/C4H7Cl/c1-2-3-4-5/h3-4H,2H2,1H3/b4-3- INChIKey=DUDKKPVINWLFBI-ARJAWSKDSA-N

B3LYP/CEP-31G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -1.9519 -0.9696 0.0000   -1.8291 -1.1850 0.0000
H2 -3.0532 -1.0426 0.0000   -2.4533 -2.0952 0.0000
H3 -1.5782 -1.4984 0.8945   -2.0936 -0.5939 0.8945
H4 -1.5782 -1.4984 -0.8945   -2.0936 -0.5939 -0.8945
C5 -1.5130 0.5208 0.0000   -0.3232 -1.5672 0.0000
H6 -1.9427 1.0343 -0.8827   -0.1005 -2.1986 -0.8827
H7 -1.9427 1.0343 0.8827   -0.1005 -2.1986 0.8827
C8 0.9327 -0.2227 0.0000   0.2839 0.9160 0.0000
Cl9 2.7340 0.1526 0.0000   1.5250 2.2744 0.0000
H10 0.7546 -1.2959 0.0000   -0.7302 1.3097 0.0000
C11 0.0000 0.7680 0.0000   0.6607 -0.3915 0.0000
H12 0.3306 1.8120 0.0000   1.7274 -0.6393 0.0000
Atom - Atom Distances (Å)
  C1 H2 H3 H4 C5 H6 H7 C8 Cl9 H10 C11 H12
C1 1.1037 1.1043 1.1043 1.5537 2.1897 2.1897 2.9797 4.8184 2.7260 2.6132 3.5982
H2 1.1037 1.7842 1.7842 2.1946 2.5151 2.5151 4.0693 5.9093 3.8161 3.5497 4.4270
H3 1.1043 1.7842 1.7890 2.2095 3.1154 2.5588 2.9550 4.7033 2.5066 2.9030 3.9246
H4 1.1043 1.7842 1.7890 2.2095 2.5588 3.1154 2.9550 4.7033 2.5066 2.9030 3.9246
C5 1.5537 2.1946 2.2095 2.2095 1.1079 1.1079 2.5562 4.2630 2.9056 1.5331 2.2508
H6 2.1897 2.5151 3.1154 2.5588 1.1079 1.7654 3.2599 4.8403 3.6720 2.1504 2.5596
H7 2.1897 2.5151 2.5588 3.1154 1.1079 1.7654 3.2599 4.8403 3.6720 2.1504 2.5596
C8 2.9797 4.0693 2.9550 2.9550 2.5562 3.2599 3.2599 1.8400 1.0878 1.3607 2.1220
Cl9 4.8184 5.9093 4.7033 4.7033 4.2630 4.8403 4.8403 1.8400 2.4528 2.8024 2.9207
H10 2.7260 3.8161 2.5066 2.5066 2.9056 3.6720 3.6720 1.0878 2.4528 2.1975 3.1367
C11 2.6132 3.5497 2.9030 2.9030 1.5331 2.1504 2.1504 1.3607 2.8024 2.1975 1.0951
H12 3.5982 4.4270 3.9246 3.9246 2.2508 2.5596 2.5596 2.1220 2.9207 3.1367 1.0951
Maximum atom distance is 5.9093Å between atoms H2 and Cl9.
picture of (Z)-1-Chloro-1-butene
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C5 C11 115.685 C5 C11 C8 123.995
Cl9 C8 C11 121.504
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C5 H6 109.573 C1 C5 H7 109.573
H2 C1 H3 107.814 H2 C1 H4 107.814
H2 C1 C5 110.202 H3 C1 H4 108.198
H3 C1 C5 111.336 H4 C1 C5 111.336
C5 C11 H12 116.847 H6 C5 H7 105.642
H6 C5 C11 107.941 H7 C5 C11 107.941
C8 C11 H12 119.158 Cl9 C8 H10 111.195
H10 C8 C11 127.302

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