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

HSEh1PBE/6-311G**


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.7712 0.8312 0.0909   0.7917 0.8163 0.0265
C2 0.5190 0.1997 0.4547   -0.5120 0.2460 0.4397
C3 1.5898 0.2184 -0.3349   -1.5854 0.2319 -0.3465
C4 2.9121 -0.3830 -0.0021   -2.9205 -0.3100 0.0336
Cl5 -2.0897 -0.4036 -0.0941   2.0788 -0.4610 -0.0685
H6 -1.1323 1.5108 0.8632   1.1725 1.5428 0.7449
H7 -0.7111 1.3591 -0.8601   0.7405 1.2730 -0.9612
H8 0.5616 -0.2956 1.4229   -0.5626 -0.1743 1.4423
H9 1.5100 0.7091 -1.3052   -1.4978 0.6466 -1.3511
H10 2.9028 -0.8566 0.9820   -2.9187 -0.7088 1.0503
H11 3.1934 -1.1381 -0.7441   -3.2234 -1.1114 -0.6492
H12 3.7029 0.3749 -0.0114   -3.6927 0.4644 -0.0307
Atom - Atom Distances (Å)
  C1 C2 C3 C4 Cl5 H6 H7 H8 H9 H10 H11 H12
C1 1.4818 2.4761 3.8794 1.8158 1.0903 1.0893 2.1955 2.6774 4.1402 4.5048 4.4986
C2 1.4818 1.3306 2.5050 2.7332 2.1477 2.1415 1.0883 2.0831 2.6602 3.2217 3.2227
C3 2.4761 1.3306 1.4902 3.7395 3.2428 2.6213 2.1002 1.0903 2.1480 2.1399 2.1435
C4 3.8794 2.5050 1.4902 5.0027 4.5488 4.1108 2.7500 2.2038 1.0921 1.0955 1.0955
Cl5 1.8158 2.7332 3.7395 5.0027 2.3448 2.3652 3.0565 3.9577 5.1272 5.3734 5.8453
H6 1.0903 2.1477 3.2428 4.5488 2.3448 1.7804 2.5388 3.5109 4.6798 5.3209 5.0433
H7 1.0893 2.1415 2.6213 4.1108 2.3652 1.7804 3.0935 2.3568 4.6221 4.6363 4.6014
H8 2.1955 1.0883 2.1002 2.7500 3.0565 2.5388 3.0935 3.0580 2.4476 3.5117 3.5178
H9 2.6774 2.0831 1.0903 2.2038 3.9577 3.5109 2.3568 3.0580 3.1021 2.5614 2.5680
H10 4.1402 2.6602 2.1480 1.0921 5.1272 4.6798 4.6221 2.4476 3.1021 1.7729 1.7730
H11 4.5048 3.2217 2.1399 1.0955 5.3734 5.3209 4.6363 3.5117 2.5614 1.7729 1.7567
H12 4.4986 3.2227 2.1435 1.0955 5.8453 5.0433 4.6014 3.5178 2.5680 1.7730 1.7567
Maximum atom distance is 5.8453Å 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 123.300 C2 C1 Cl5 111.559
C2 C3 C4 125.161
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 116.516 C2 C1 H6 112.334
C2 C1 H7 111.891 C2 C3 H9 118.396
C3 C2 H8 120.183 C3 C4 H10 111.638
C3 C4 H11 110.777 C3 C4 H12 111.069
C4 C3 H9 116.443 Cl5 C1 H6 104.810
Cl5 C1 H7 106.303 H6 C1 H7 109.543
H10 C4 H11 108.276 H10 C4 H12 108.290
H11 C4 H12 106.603

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