return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

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

TPSSh/6-31G(2df,p)


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.7724 0.8416 0.0907   0.7924 0.8277 0.0077
C2 0.5209 0.2025 0.4548   -0.5133 0.2569 0.4355
C3 1.5965 0.2205 -0.3364   -1.5929 0.2257 -0.3497
C4 2.9246 -0.3874 -0.0008   -2.9328 -0.3160 0.0470
Cl5 -2.0983 -0.4077 -0.0940   2.0876 -0.4647 -0.0629
H6 -1.1438 1.5160 0.8638   1.1841 1.5633 0.7120
H7 -0.7209 1.3660 -0.8634   0.7474 1.2607 -0.9916
H8 0.5581 -0.2922 1.4235   -0.5562 -0.1428 1.4468
H9 1.5244 0.7138 -1.3063   -1.5151 0.6231 -1.3623
H10 2.9118 -0.8629 0.9838   -2.9252 -0.6964 1.0721
H11 3.2057 -1.1425 -0.7454   -3.2360 -1.1312 -0.6218
H12 3.7177 0.3707 -0.0082   -3.7080 0.4567 -0.0293
Atom - Atom Distances (Å)
  C1 C2 C3 C4 Cl5 H6 H7 H8 H9 H10 H11 H12
C1 1.4878 2.4859 3.8970 1.8311 1.0911 1.0900 2.1982 2.6913 4.1565 4.5234 4.5158
C2 1.4878 1.3354 2.5166 2.7447 2.1596 2.1526 1.0883 2.0905 2.6705 3.2339 3.2345
C3 2.4859 1.3354 1.4987 3.7556 3.2600 2.6383 2.1066 1.0906 2.1556 2.1482 2.1517
C4 3.8970 2.5166 1.4987 5.0238 4.5741 4.1363 2.7636 2.2085 1.0935 1.0972 1.0972
Cl5 1.8311 2.7447 3.7556 5.0238 2.3514 2.3739 3.0614 3.9814 5.1449 5.3941 5.8684
H6 1.0911 2.1596 3.2600 4.5741 2.3514 1.7845 2.5455 3.5316 4.7034 5.3457 5.0701
H7 1.0900 2.1526 2.6383 4.1363 2.3739 1.7845 3.1009 2.3797 4.6451 4.6611 4.6285
H8 2.1982 1.0883 2.1066 2.7636 3.0614 2.5455 3.1009 3.0655 2.4615 3.5266 3.5315
H9 2.6913 2.0905 1.0906 2.2085 3.9814 3.5316 2.3797 3.0655 3.1073 2.5666 2.5716
H10 4.1565 2.6705 2.1556 1.0935 5.1449 4.7034 4.6451 2.4615 3.1073 1.7762 1.7763
H11 4.5234 3.2339 2.1482 1.0972 5.3941 5.3457 4.6611 3.5266 2.5666 1.7762 1.7594
H12 4.5158 3.2345 2.1517 1.0972 5.8684 5.0701 4.6285 3.5315 2.5716 1.7763 1.7594
Maximum atom distance is 5.8684Å 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 123.323 C2 C1 Cl5 111.163
C2 C3 C4 125.145
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 116.284 C2 C1 H6 112.832
C2 C1 H7 112.325 C2 C3 H9 118.674
C3 C2 H8 120.392 C3 C4 H10 111.572
C3 C4 H11 110.749 C3 C4 H12 111.024
C4 C3 H9 116.181 Cl5 C1 H6 104.286
Cl5 C1 H7 105.914 H6 C1 H7 109.807
H10 C4 H11 108.352 H10 C4 H12 108.364
H11 C4 H12 106.602

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