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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

B3LYPultrafine/cc-pVTZ


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.7656 0.8402 0.0919   0.7852 0.8269 0.0045
C2 0.5246 0.2016 0.4502   -0.5169 0.2577 0.4299
C3 1.5979 0.2207 -0.3342   -1.5946 0.2238 -0.3481
C4 2.9214 -0.3889 -0.0012   -2.9295 -0.3184 0.0495
Cl5 -2.1024 -0.4057 -0.0935   2.0919 -0.4622 -0.0612
H6 -1.1288 1.5115 0.8655   1.1687 1.5633 0.7059
H7 -0.7155 1.3671 -0.8561   0.7412 1.2579 -0.9910
H8 0.5633 -0.2973 1.4130   -0.5609 -0.1419 1.4379
H9 1.5264 0.7154 -1.2995   -1.5179 0.6181 -1.3581
H10 2.9095 -0.8673 0.9777   -2.9223 -0.6972 1.0711
H11 3.2020 -1.1388 -0.7455   -3.2319 -1.1319 -0.6152
H12 3.7133 0.3646 -0.0047   -3.7039 0.4494 -0.0259
Atom - Atom Distances (Å)
  C1 C2 C3 C4 Cl5 H6 H7 H8 H9 H10 H11 H12
C1 1.4834 2.4802 3.8875 1.8367 1.0868 1.0857 2.1920 2.6842 4.1481 4.5120 4.5051
C2 1.4834 1.3296 2.5094 2.7505 2.1499 2.1453 1.0851 2.0806 2.6663 3.2241 3.2251
C3 2.4802 1.3296 1.4947 3.7607 3.2466 2.6341 2.0957 1.0870 2.1506 2.1425 2.1457
C4 3.8875 2.5094 1.4947 5.0246 4.5571 4.1281 2.7512 2.2025 1.0896 1.0932 1.0931
Cl5 1.8367 2.7505 3.7607 5.0246 2.3544 2.3765 3.0638 3.9849 5.1458 5.3943 5.8671
H6 1.0868 2.1499 3.2466 4.5571 2.3544 1.7764 2.5367 3.5173 4.6882 5.3268 5.0516
H7 1.0857 2.1453 2.6341 4.1281 2.3765 1.7764 3.0910 2.3764 4.6364 4.6517 4.6200
H8 2.1920 1.0851 2.0957 2.7512 3.0638 2.5367 3.0910 3.0514 2.4534 3.5114 3.5172
H9 2.6842 2.0806 1.0870 2.2025 3.9849 3.5173 2.3764 3.0514 3.0990 2.5598 2.5656
H10 4.1481 2.6663 2.1506 1.0896 5.1458 4.6882 4.6364 2.4534 3.0990 1.7688 1.7689
H11 4.5120 3.2241 2.1425 1.0932 5.3943 5.3268 4.6517 3.5114 2.5598 1.7688 1.7522
H12 4.5051 3.2251 2.1457 1.0931 5.8671 5.0516 4.6200 3.5172 2.5656 1.7689 1.7522
Maximum atom distance is 5.8671Å 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 123.603 C2 C1 Cl5 111.431
C2 C3 C4 125.276
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 116.311 C2 C1 H6 112.622
C2 C1 H7 112.314 C2 C3 H9 118.509
C3 C2 H8 120.086 C3 C4 H10 111.690
C3 C4 H11 110.813 C3 C4 H12 111.075
C4 C3 H9 116.215 Cl5 C1 H6 104.336
Cl5 C1 H7 105.941 H6 C1 H7 109.702
H10 C4 H11 108.258 H10 C4 H12 108.268
H11 C4 H12 106.542

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