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Geometry for CH2CHCH2CH3 (1-Butene) 1A C1

1910171554
InChI=1S/C4H8/c1-3-4-2/h3H,1,4H2,2H3 INChIKey=VXNZUUAINFGPBY-UHFFFAOYSA-N

B2PLYP/6-311G**


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.7201 -0.2499 -0.2967   1.7207 -0.3280 -0.2018
C2 0.5403 0.5235 0.3087   0.5401 0.5911 0.1417
C3 -0.7203 -0.2925 0.3481   -0.7222 -0.1754 0.4161
C4 -1.8530 0.0164 -0.2840   -1.8519 -0.0673 -0.2838
H5 -0.6759 -1.2100 0.9327   -0.6819 -0.8781 1.2470
H6 1.5055 -0.5358 -1.3288   1.5095 -0.9073 -1.1034
H7 2.6303 0.3543 -0.2912   2.6320 0.2499 -0.3721
H8 1.9208 -1.1639 0.2686   1.9175 -1.0331 0.6101
H9 0.8020 0.8304 1.3282   0.7985 1.1867 1.0252
H10 0.3624 1.4398 -0.2618   0.3662 1.2969 -0.6760
H11 -1.9387 0.9197 -0.8794   -1.9335 0.6185 -1.1209
H12 -2.7284 -0.6190 -0.2251   -2.7287 -0.6560 -0.0427
Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12
C1 1.5351 2.5245 3.5831 2.8590 1.0923 1.0925 1.0932 2.1564 2.1679 3.8851 4.4644
C2 1.5351 1.5021 2.5172 2.2076 2.1760 2.1809 2.1805 1.0964 1.0940 2.7773 3.5035
C3 2.5245 1.5021 1.3334 1.0889 2.7973 3.4718 2.7823 2.1305 2.1319 2.1119 2.1137
C4 3.5831 2.5172 1.3334 2.0904 3.5604 4.4960 3.9925 3.2110 2.6334 1.0852 1.0833
H5 2.8590 2.2076 1.0889 2.0904 3.2136 3.8569 2.6807 2.5503 3.0866 3.0682 2.4295
H6 1.0923 2.1760 2.7973 3.5604 3.2136 1.7703 1.7659 3.0693 2.5195 3.7659 4.3761
H7 1.0925 2.1809 3.4718 4.4960 3.8569 1.7703 1.7668 2.4883 2.5145 4.6412 5.4467
H8 1.0932 2.1805 2.7823 3.9925 2.6807 1.7659 1.7668 2.5203 3.0805 4.5337 4.7070
H9 2.1564 1.0964 2.1305 3.2110 2.5503 3.0693 2.4883 2.5203 1.7587 3.5203 4.1203
H10 2.1679 1.0940 2.1319 2.6334 3.0866 2.5195 2.5145 3.0805 1.7587 2.4386 3.7139
H11 3.8851 2.7773 2.1119 1.0852 3.0682 3.7659 4.6412 4.5337 3.5203 2.4386 1.8492
H12 4.4644 3.5035 2.1137 1.0833 2.4295 4.3761 5.4467 4.7070 4.1203 3.7139 1.8492
Maximum atom distance is 5.4467Å between atoms H7 and H12.
picture of 1-Butene
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C3 112.436 C2 C3 C4 125.077
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H9 108.922 C1 C2 H10 109.954
C2 C1 H6 110.700 C2 C1 H7 111.079
C2 C1 H8 111.001 C2 C3 H5 115.948
C3 C2 H9 109.150 C3 C2 H10 109.401
C3 C4 H11 121.325 C3 C4 H12 121.656
C4 C3 H5 118.968 H6 C1 H7 108.255
H6 C1 H8 107.808 H7 C1 H8 107.869
H9 C2 H10 106.815 H11 C4 H12 117.019

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