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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

mPW1PW91/6-31G**


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.7720 0.8226 0.1075   0.7931 0.8078 0.0491
C2 0.5199 0.1766 0.4526   -0.5133 0.2205 0.4408
C3 1.5989 0.2296 -0.3291   -1.5939 0.2476 -0.3401
C4 2.9226 -0.3804 -0.0083   -2.9314 -0.3047 0.0250
Cl5 -2.1001 -0.3966 -0.1014   2.0888 -0.4565 -0.0792
H6 -1.1227 1.4906 0.8956   1.1641 1.5190 0.7886
H7 -0.7109 1.3768 -0.8289   0.7422 1.2981 -0.9230
H8 0.5584 -0.3541 1.4013   -0.5613 -0.2430 1.4237
H9 1.5265 0.7568 -1.2803   -1.5121 0.7066 -1.3253
H10 2.9080 -0.8917 0.9562   -2.9257 -0.7491 1.0223
H11 3.2138 -1.1058 -0.7754   -3.2442 -1.0732 -0.6899
H12 3.7111 0.3793 0.0188   -3.7001 0.4751 0.0020
Atom - Atom Distances (Å)
  C1 C2 C3 C4 Cl5 H6 H7 H8 H9 H10 H11 H12
C1 1.4850 2.4826 3.8872 1.8149 1.0910 1.0899 2.1974 2.6857 4.1474 4.5149 4.5058
C2 1.4850 1.3335 2.5091 2.7386 2.1496 2.1442 1.0878 2.0863 2.6642 3.2264 3.2269
C3 2.4826 1.3335 1.4924 3.7585 3.2399 2.6269 2.1019 1.0899 2.1502 2.1425 2.1459
C4 3.8872 2.5091 1.4924 5.0235 4.5477 4.1186 2.7527 2.2046 1.0918 1.0952 1.0952
Cl5 1.8149 2.7386 3.7585 5.0235 2.3475 2.3673 3.0541 3.9840 5.1424 5.4031 5.8639
H6 1.0910 2.1496 3.2399 4.5477 2.3475 1.7766 2.5466 3.5058 4.6825 5.3233 5.0367
H7 1.0899 2.1442 2.6269 4.1186 2.3673 1.7766 3.0953 2.3651 4.6291 4.6442 4.6116
H8 2.1974 1.0878 2.1019 2.7527 3.0541 2.5466 3.0953 3.0598 2.4511 3.5148 3.5197
H9 2.6857 2.0863 1.0899 2.2046 3.9840 3.5058 2.3651 3.0598 3.1029 2.5634 2.5695
H10 4.1474 2.6642 2.1502 1.0918 5.1424 4.6825 4.6291 2.4511 3.1029 1.7714 1.7717
H11 4.5149 3.2264 2.1425 1.0952 5.4031 5.3233 4.6442 3.5148 2.5634 1.7714 1.7560
H12 4.5058 3.2269 2.1459 1.0952 5.8639 5.0367 4.6116 3.5197 2.5695 1.7717 1.7560
Maximum atom distance is 5.8639Å 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 123.394 C2 C1 Cl5 111.788
C2 C3 C4 125.129
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 116.466 C2 C1 H6 112.219
C2 C1 H7 111.843 C2 C3 H9 118.496
C3 C2 H8 120.138 C3 C4 H10 111.683
C3 C4 H11 110.853 C3 C4 H12 111.123
C4 C3 H9 116.375 Cl5 C1 H6 105.027
Cl5 C1 H7 106.482 H6 C1 H7 109.102
H10 C4 H11 108.186 H10 C4 H12 108.214
H11 C4 H12 106.584

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