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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

PBEPBEultrafine/6-31G*


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.7711 0.8376 0.0943   0.7909 0.8242 0.0140
C2 0.5242 0.1977 0.4568   -0.5168 0.2513 0.4385
C3 1.6099 0.2176 -0.3392   -1.6063 0.2237 -0.3520
C4 2.9403 -0.3855 -0.0014   -2.9484 -0.3140 0.0447
Cl5 -2.1161 -0.4048 -0.0955   2.1055 -0.4621 -0.0654
H6 -1.1361 1.5234 0.8750   1.1763 1.5700 0.7269
H7 -0.7123 1.3763 -0.8635   0.7392 1.2737 -0.9891
H8 0.5671 -0.3034 1.4329   -0.5658 -0.1568 1.4568
H9 1.5335 0.7149 -1.3177   -1.5240 0.6270 -1.3724
H10 2.9306 -0.8674 0.9901   -2.9443 -0.7028 1.0763
H11 3.2315 -1.1450 -0.7510   -3.2616 -1.1321 -0.6307
H12 3.7398 0.3789 -0.0056   -3.7299 0.4656 -0.0270
Atom - Atom Distances (Å)
  C1 C2 C3 C4 Cl5 H6 H7 H8 H9 H10 H11 H12
C1 1.4895 2.4982 3.9089 1.8409 1.1014 1.1005 2.2101 2.7055 4.1728 4.5460 4.5352
C2 1.4895 1.3463 2.5274 2.7639 2.1654 2.1589 1.0981 2.1059 2.6851 3.2544 3.2537
C3 2.4982 1.3463 1.4993 3.7854 3.2740 2.6476 2.1211 1.1003 2.1653 2.1578 2.1619
C4 3.9089 2.5274 1.4993 5.0573 4.5857 4.1458 2.7742 2.2187 1.1025 1.1061 1.1062
Cl5 1.8409 2.7639 3.7854 5.0573 2.3708 2.3944 3.0896 4.0084 5.1828 5.4382 5.9088
H6 1.1014 2.1654 3.2740 4.5857 2.3708 1.7955 2.5591 3.5480 4.7188 5.3703 5.0852
H7 1.1005 2.1589 2.6476 4.1458 2.3944 1.7955 3.1195 2.3847 4.6627 4.6822 4.6423
H8 2.2101 1.0981 2.1211 2.7742 3.0896 2.5591 3.1195 3.0881 2.4699 3.5464 3.5497
H9 2.7055 2.1059 1.1003 2.2187 4.0084 3.5480 2.3847 3.0881 3.1276 2.5815 2.5888
H10 4.1728 2.6851 2.1653 1.1025 5.1828 4.7188 4.6627 2.4699 3.1276 1.7885 1.7888
H11 4.5460 3.2544 2.1578 1.1061 5.4382 5.3703 4.6822 3.5464 2.5815 1.7885 1.7709
H12 4.5352 3.2537 2.1619 1.1062 5.9088 5.0852 4.6423 3.5497 2.5888 1.7888 1.7709
Maximum atom distance is 5.9088Å 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 123.438 C2 C1 Cl5 111.746
C2 C3 C4 125.202
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 116.511 C2 C1 H6 112.533
C2 C1 H7 112.062 C2 C3 H9 118.454
C3 C2 H8 120.049 C3 C4 H10 111.757
C3 C4 H11 110.929 C3 C4 H12 111.253
C4 C3 H9 116.344 Cl5 C1 H6 104.549
Cl5 C1 H7 106.241 H6 C1 H7 109.262
H10 C4 H11 108.156 H10 C4 H12 108.172
H11 C4 H12 106.357

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