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Geometry for CHClCHCH2CH3 ((E)-1-Chloro-1-butene) 1A C1

1910171554
InChI=1S/C4H7Cl/c1-2-3-4-5/h3-4H,2H2,1H3/b4-3+ INChIKey=DUDKKPVINWLFBI-ONEGZZNKSA-N

B3LYP/STO-3G


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 0.2908 -0.8364 1.1288   -0.2952 -0.6903 1.2226
C2 0.4097 -0.0027 0.4205   -0.4083 0.0525 0.4186
H3 -0.6209 1.2983 -0.9689   0.6303 1.1648 -1.1206
Cl4 -2.3123 -0.1987 -0.0252   2.3102 -0.2238 -0.0059
C5 -0.6511 0.4720 -0.2437   0.6549 0.4324 -0.3006
H6 1.8044 1.4088 -0.4611   -1.7921 1.3607 -0.6246
H7 2.1924 0.9312 1.2136   -2.1791 1.0937 1.0964
C8 1.8292 0.5554 0.2381   -1.8228 0.5988 0.1729
H9 3.8298 -0.1035 -0.3845   -3.8319 -0.1105 -0.3608
H10 2.8662 -1.3818 0.4087   -2.8782 -1.2929 0.5795
H11 2.5010 -0.9031 -1.2728   -2.5141 -1.0254 -1.1484
C12 2.8198 -0.5306 -0.2875   -2.8259 -0.5329 -0.2149
Atom - Atom Distances (Å)
  H1 C2 H3 Cl4 C5 H6 H7 C8 H9 H10 H11 C12
H1 1.1003 3.1286 2.9180 2.1173 3.1399 2.5976 2.2576 3.9181 2.7292 3.2645 2.9147
C2 1.1003 2.1645 2.7652 1.3386 2.1713 2.1632 1.5361 3.5150 2.8172 2.8375 2.5668
H3 3.1286 2.1645 2.4480 1.0998 2.4804 3.5795 2.8305 4.7027 4.6087 3.8321 3.9557
Cl4 2.9180 2.7652 2.4480 1.8048 4.4409 4.8067 4.2178 6.1534 5.3297 5.0221 5.1496
C5 2.1173 1.3386 1.0998 1.8048 2.6371 3.2280 2.5280 4.5199 4.0291 3.5897 3.6131
H6 3.1399 2.1713 2.4804 4.4409 2.6371 1.7841 1.1034 2.5288 3.1098 2.5473 2.1959
H7 2.5976 2.1632 3.5795 4.8067 3.2280 1.7841 1.1067 2.5111 2.5401 3.1051 2.1872
C8 2.2576 1.5361 2.8305 4.2178 2.5280 1.1034 1.1067 2.1965 2.2040 2.2049 1.5611
H9 3.9181 3.5150 4.7027 6.1534 4.5199 2.5288 2.5111 2.1965 1.7866 1.7872 1.1009
H10 2.7292 2.8172 4.6087 5.3297 4.0291 3.1098 2.5401 2.2040 1.7866 1.7860 1.1007
H11 3.2645 2.8375 3.8321 5.0221 3.5897 2.5473 3.1051 2.2049 1.7872 1.7860 1.1005
C12 2.9147 2.5668 3.9557 5.1496 3.6131 2.1959 2.1872 1.5611 1.1009 1.1007 1.1005
Maximum atom distance is 6.1534Å between atoms Cl4 and H9.
picture of (E)-1-Chloro-1-butene
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C5 Cl4 122.517 C2 C8 C12 111.937
C5 C2 C8 122.990
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H1 C2 C5 120.165 H1 C2 C8 116.843
C2 C5 H3 124.882 C2 C8 H6 109.604
C2 C8 H7 108.785 H3 C5 Cl4 112.601
H6 C8 H7 107.655 H6 C8 C12 109.807
H7 C8 C12 108.947 C8 C12 H9 109.999
C8 C12 H10 110.597 C8 C12 H11 110.677
H9 C12 H10 108.488 H9 C12 H11 108.552
H10 C12 H11 108.464

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