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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

B3LYP/3-21G*


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.7159 -0.2803 -0.2908   -1.7177 -0.1824 0.3518
C2 0.5431 0.5558 0.2851   -0.5404 0.4529 -0.4336
C3 -0.7251 -0.2620 0.3792   0.7255 -0.3606 -0.2861
C4 -1.8464 -0.0076 -0.2925   1.8454 0.0721 0.2898
H5 -0.6745 -1.1282 1.0387   0.6743 -1.3785 -0.6722
H6 1.4758 -0.6195 -1.3035   -1.4818 -0.2200 1.4201
H7 2.6354 0.3141 -0.3275   -2.6354 0.3997 0.2143
H8 1.9011 -1.1630 0.3320   -1.9036 -1.2055 0.0051
H9 0.8222 0.9174 1.2848   -0.8153 0.5157 -1.4959
H10 0.3688 1.4341 -0.3476   -0.3654 1.4745 -0.0762
H11 -1.9272 0.8461 -0.9603   1.9267 1.0803 0.6874
H12 -2.7266 -0.6361 -0.2022   2.7239 -0.5580 0.3855
Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12
C1 1.5513 2.5314 3.5728 2.8637 1.0947 1.0955 1.0960 2.1716 2.1811 3.8716 4.4576
C2 1.5513 1.5120 2.5220 2.2106 2.1852 2.1935 2.1911 1.0991 1.0964 2.7816 3.5141
C3 2.5314 1.5120 1.3316 1.0899 2.7934 3.4820 2.7768 2.1460 2.1452 2.1135 2.1175
C4 3.5728 2.5220 1.3316 2.0979 3.5261 4.4935 3.9709 3.2349 2.6436 1.0869 1.0853
H5 2.8637 2.2106 1.0899 2.0979 3.2200 3.8604 2.6710 2.5466 3.0945 3.0762 2.4480
H6 1.0947 2.1852 2.7934 3.5261 3.2200 1.7801 1.7752 3.0803 2.5212 3.7210 4.3443
H7 1.0955 2.1935 3.4820 4.4935 3.8604 1.7801 1.7765 2.5003 2.5283 4.6369 5.4469
H8 1.0960 2.1911 2.7768 3.9709 2.6710 1.7752 1.7765 2.5298 3.0911 4.5124 4.6881
H9 2.1716 1.0991 2.1460 3.2349 2.5466 3.0803 2.5003 2.5298 1.7712 3.5502 4.1495
H10 2.1811 1.0964 2.1452 2.6436 3.0945 2.5212 2.5283 3.0911 1.7712 2.4480 3.7267
H11 3.8716 2.7816 2.1135 1.0869 3.0762 3.7210 4.6369 4.5124 3.5502 2.4480 1.8468
H12 4.4576 3.5141 2.1175 1.0853 2.4480 4.3443 5.4469 4.6881 4.1495 3.7267 1.8468
Maximum atom distance is 5.4469Å 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 111.449 C2 C3 C4 124.859
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H9 108.844 C1 C2 H10 109.738
C2 C1 H6 110.155 C2 C1 H7 110.767
C2 C1 H8 110.539 C2 C3 H5 115.381
C3 C2 H9 109.534 C3 C2 H10 109.628
C3 C4 H11 121.504 C3 C4 H12 122.024
C4 C3 H5 119.747 H6 C1 H7 108.737
H6 C1 H8 108.256 H7 C1 H8 108.316
H9 C2 H10 107.563 H11 C4 H12 116.472

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