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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

B2PLYP=FULLultrafine/aug-cc-pVDZ


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.7721 0.8409 0.1041   0.7931 0.8265 0.0440
C2 0.5195 0.1874 0.4552   -0.5129 0.2313 0.4423
C3 1.6054 0.2329 -0.3335   -1.6004 0.2493 -0.3453
C4 2.9303 -0.3898 -0.0058   -2.9390 -0.3160 0.0274
Cl5 -2.1049 -0.4048 -0.1002   2.0938 -0.4632 -0.0765
H6 -1.1352 1.5054 0.8949   1.1756 1.5349 0.7861
H7 -0.7144 1.3827 -0.8449   0.7451 1.3027 -0.9400
H8 0.5567 -0.3422 1.4108   -0.5596 -0.2298 1.4323
H9 1.5336 0.7595 -1.2909   -1.5193 0.7065 -1.3371
H10 2.9028 -0.8976 0.9666   -2.9203 -0.7559 1.0326
H11 3.2152 -1.1243 -0.7736   -3.2450 -1.0945 -0.6871
H12 3.7258 0.3696 0.0210   -3.7154 0.4631 0.0034
Atom - Atom Distances (Å)
  C1 C2 C3 C4 Cl5 H6 H7 H8 H9 H10 H11 H12
C1 1.4895 2.4927 3.9031 1.8357 1.0949 1.0942 2.2075 2.6961 4.1558 4.5311 4.5232
C2 1.4895 1.3429 2.5214 2.7471 2.1607 2.1544 1.0932 2.0987 2.6681 3.2400 3.2407
C3 2.4927 1.3429 1.5001 3.7720 3.2617 2.6391 2.1150 1.0950 2.1567 2.1511 2.1541
C4 3.9031 2.5214 1.5001 5.0361 4.5751 4.1387 2.7646 2.2188 1.0974 1.1001 1.1001
Cl5 1.8357 2.7471 3.7720 5.0361 2.3621 2.3840 3.0613 4.0015 5.1437 5.4106 5.8831
H6 1.0949 2.1607 3.2617 4.5751 2.3621 1.7941 2.5578 3.5294 4.6994 5.3503 5.0678
H7 1.0942 2.1544 2.6391 4.1387 2.3840 1.7941 3.1111 2.3750 4.6438 4.6617 4.6358
H8 2.2075 1.0932 2.1150 2.7646 3.0613 2.5578 3.1111 3.0769 2.4514 3.5286 3.5328
H9 2.6961 2.0987 1.0950 2.2188 4.0015 3.5294 2.3750 3.0769 3.1172 2.5776 2.5843
H10 4.1558 2.6681 2.1567 1.0974 5.1437 4.6994 4.6438 2.4514 3.1172 1.7826 1.7825
H11 4.5311 3.2400 2.1511 1.1001 5.4106 5.3503 4.6617 3.5286 2.5776 1.7826 1.7675
H12 4.5232 3.2407 2.1541 1.1001 5.8831 5.0678 4.6358 3.5328 2.5843 1.7825 1.7675
Maximum atom distance is 5.8831Å 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 123.222 C2 C1 Cl5 110.984
C2 C3 C4 124.878
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 116.627 C2 C1 H6 112.556
C2 C1 H7 112.082 C2 C3 H9 118.474
C3 C2 H8 120.150 C3 C4 H10 111.313
C3 C4 H11 110.699 C3 C4 H12 110.941
C4 C3 H9 116.648 Cl5 C1 H6 104.564
Cl5 C1 H7 106.129 H6 C1 H7 110.079
H10 C4 H11 108.420 H10 C4 H12 108.418
H11 C4 H12 106.900

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