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Geometry for CH3CClCHCH3 (2-Butene, 2-chloro-, (E)-) 1A' CS

1910171554
InChI=1S/C4H7Cl/c1-2-3-4-5/h2-3H,4H2,1H3/b3-2+ INChIKey=YTKRILODNOEEPX-NSCUHMNNSA-N

MP2=FULL/6-311G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -2.1268 -1.2073 0.0000   2.4092 0.4203 0.0000
H2 -2.6884 -0.2740 0.0000   2.6236 -0.6476 0.0000
H3 -2.4309 -1.7831 0.8791   2.8894 0.8600 0.8791
H4 -2.4309 -1.7831 -0.8791   2.8894 0.8600 -0.8791
C5 0.0000 0.1748 0.0000   -0.0589 -0.1646 0.0000
H6 -0.0320 -1.9021 0.0000   0.6709 1.7802 0.0000
C7 -0.6419 -1.0018 0.0000   0.9418 0.7270 0.0000
H8 -0.2360 2.1056 0.8806   -0.4871 -2.0621 0.8806
H9 -0.2360 2.1056 -0.8806   -0.4871 -2.0621 -0.8806
C10 -0.5756 1.5547 0.0000   0.0183 -1.6577 0.0000
Cl11 1.7520 0.1690 0.0000   -1.7066 0.4311 0.0000
H12 -1.6647 1.5359 0.0000   1.0500 -2.0069 0.0000
Atom - Atom Distances (Å)
  C1 H2 H3 H4 C5 H6 C7 H8 H9 C10 Cl11 H12
C1 1.0892 1.0940 1.0940 2.5364 2.2070 1.4991 3.9149 3.9149 3.1677 4.1158 2.7818
H2 1.0892 1.7654 1.7654 2.7256 3.1156 2.1721 3.5288 3.5288 2.7942 4.4625 2.0793
H3 1.0940 1.7654 1.7581 3.2427 2.5576 2.1410 4.4654 4.7996 3.9186 4.6989 3.5179
H4 1.0940 1.7654 1.7581 3.2427 2.5576 2.1410 4.7996 4.4654 3.9186 4.6989 3.5179
C5 2.5364 2.7256 3.2427 3.2427 2.0772 1.3402 2.1353 2.1353 1.4952 1.7521 2.1503
H6 2.2070 3.1156 2.5576 2.5576 2.0772 1.0875 4.1085 4.1085 3.4993 2.7336 3.8060
C7 1.4991 2.1721 2.1410 2.1410 1.3402 1.0875 3.2552 3.2552 2.5573 2.6648 2.7360
H8 3.9149 3.5288 4.4654 4.7996 2.1353 4.1085 3.2552 1.7612 1.0929 2.9118 1.7723
H9 3.9149 3.5288 4.7996 4.4654 2.1353 4.1085 3.2552 1.7612 1.0929 2.9118 1.7723
C10 3.1677 2.7942 3.9186 3.9186 1.4952 3.4993 2.5573 1.0929 1.0929 2.7089 1.0892
Cl11 4.1158 4.4625 4.6989 4.6989 1.7521 2.7336 2.6648 2.9118 2.9118 2.7089 3.6800
H12 2.7818 2.0793 3.5179 3.5179 2.1503 3.8060 2.7360 1.7723 1.7723 1.0892 3.6800
Maximum atom distance is 4.7996Å between atoms H3 and H9.
picture of 2-Butene, 2-chloro-, (E)-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C7 C5 126.494 C7 C5 C10 128.742
C7 C5 Cl11 118.425 C10 C5 Cl11 112.833
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C7 H6 116.229 H2 C1 H3 107.922
H2 C1 H4 107.922 H2 C1 C7 113.155
H3 C1 H4 106.944 H3 C1 C7 110.332
H4 C1 C7 110.332 C5 C7 H6 117.276
C5 C10 H8 110.221 C5 C10 H9 110.221
C5 C10 H12 111.656 H8 C10 H9 107.369
H8 C10 H12 108.627 H9 C10 H12 108.627

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