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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

MP4=FULL/aug-cc-pVDZ


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.7821 0.8406 0.1181   0.8014 0.8304 0.0210
C2 0.5150 0.1706 0.4586   -0.5078 0.2317 0.4395
C3 1.6126 0.2483 -0.3311   -1.6090 0.2473 -0.3487
C4 2.9425 -0.3906 -0.0115   -2.9505 -0.3220 0.0458
Cl5 -2.1079 -0.4039 -0.1075   2.0976 -0.4615 -0.0725
H6 -1.1403 1.4987 0.9247   1.1801 1.5648 0.7485
H7 -0.7172 1.4020 -0.8264   0.7421 1.2857 -0.9793
H8 0.5489 -0.3942 1.4004   -0.5473 -0.2250 1.4380
H9 1.5419 0.8120 -1.2736   -1.5327 0.7021 -1.3479
H10 2.8997 -0.9329 0.9484   -2.9127 -0.7562 1.0594
H11 3.2337 -1.1040 -0.8037   -3.2632 -1.1114 -0.6616
H12 3.7402 0.3715 0.0528   -3.7305 0.4607 0.0296
Atom - Atom Distances (Å)
  C1 C2 C3 C4 Cl5 H6 H7 H8 H9 H10 H11 H12
C1 1.4992 2.5074 3.9249 1.8324 1.1009 1.1007 2.2227 2.7090 4.1701 4.5560 4.5470
C2 1.4992 1.3544 2.5354 2.7442 2.1729 2.1647 1.0987 2.1134 2.6728 3.2571 3.2568
C3 2.5074 1.3544 1.5097 3.7839 3.2740 2.6465 2.1313 1.1005 2.1654 2.1633 2.1655
C4 3.9249 2.5354 1.5097 5.0514 4.5951 4.1558 2.7790 2.2363 1.1033 1.1051 1.1051
Cl5 1.8324 2.7442 3.7839 5.0514 2.3710 2.3900 3.0550 4.0199 5.1450 5.4321 5.9015
H6 1.1009 2.1729 3.2740 4.5951 2.3710 1.8041 2.5812 3.5353 4.7154 5.3752 5.0843
H7 1.1007 2.1647 2.6465 4.1558 2.3900 1.8041 3.1286 2.3773 4.6565 4.6786 4.6587
H8 2.2227 1.0987 2.1313 2.7790 3.0550 2.5812 3.1286 3.0970 2.4537 3.5454 3.5478
H9 2.7090 2.1134 1.1005 2.2363 4.0199 3.5353 2.3773 3.0970 3.1346 2.5989 2.6050
H10 4.1701 2.6728 2.1654 1.1033 5.1450 4.7154 4.6565 2.4537 3.1346 1.7918 1.7917
H11 4.5560 3.2571 2.1633 1.1051 5.4321 5.3752 4.6786 3.5454 2.5989 1.7918 1.7797
H12 4.5470 3.2568 2.1655 1.1051 5.9015 5.0843 4.6587 3.5478 2.6050 1.7917 1.7797
Maximum atom distance is 5.9015Å 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 122.891 C2 C1 Cl5 110.515
C2 C3 C4 124.481
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 116.816 C2 C1 H6 112.477
C2 C1 H7 111.830 C2 C3 H9 118.475
C3 C2 H8 120.291 C3 C4 H10 110.978
C3 C4 H11 110.705 C3 C4 H12 110.875
C4 C3 H9 117.044 Cl5 C1 H6 105.114
Cl5 C1 H7 106.464 H6 C1 H7 110.062
H10 C4 H11 108.456 H10 C4 H12 108.442
H11 C4 H12 107.262

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