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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

TPSSh/6-31G(2df,p)


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.7278 -0.2492 -0.2936   -1.7295 -0.1568 0.3431
C2 0.5403 0.5251 0.3050   -0.5376 0.4242 -0.4378
C3 -0.7218 -0.2939 0.3417   0.7220 -0.3769 -0.2466
C4 -1.8606 0.0151 -0.2786   1.8597 0.0859 0.2716
H5 -0.6644 -1.2165 0.9210   0.6636 -1.4217 -0.5550
H6 1.5214 -0.5376 -1.3291   -1.5275 -0.1548 1.4189
H7 2.6380 0.3592 -0.2821   -2.6378 0.4278 0.1639
H8 1.9285 -1.1642 0.2746   -1.9313 -1.1909 0.0428
H9 0.7994 0.8342 1.3270   -0.7924 0.4460 -1.5064
H10 0.3635 1.4422 -0.2685   -0.3598 1.4618 -0.1330
H11 -1.9623 0.9223 -0.8697   1.9624 1.1189 0.5957
H12 -2.7379 -0.6222 -0.2203   2.7352 -0.5454 0.3913
Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12
C1 1.5388 2.5310 3.5981 2.8519 1.0946 1.0949 1.0956 2.1592 2.1732 3.9142 4.4818
C2 1.5388 1.5050 2.5229 2.2054 2.1823 2.1846 2.1868 1.0988 1.0960 2.7930 3.5126
C3 2.5310 1.5050 1.3331 1.0909 2.8077 3.4791 2.7904 2.1349 2.1364 2.1179 2.1185
C4 3.5981 2.5229 1.3331 2.0945 3.5843 4.5118 4.0068 3.2132 2.6426 1.0875 1.0859
H5 2.8519 2.2054 1.0909 2.0945 3.2097 3.8518 2.6728 2.5521 3.0887 3.0767 2.4403
H6 1.0946 2.1823 2.8077 3.5843 3.2097 1.7741 1.7693 3.0755 2.5269 3.8051 4.4021
H7 1.0949 2.1846 3.4791 4.5118 3.8518 1.7741 1.7703 2.4890 2.5192 4.6718 5.4651
H8 1.0956 2.1868 2.7904 4.0068 2.6728 1.7693 1.7703 2.5252 3.0883 4.5609 4.7238
H9 2.1592 1.0988 2.1349 3.2132 2.5521 3.0755 2.4890 2.5252 1.7622 3.5299 4.1265
H10 2.1732 1.0960 2.1364 2.6426 3.0887 2.5269 2.5192 3.0883 1.7622 2.4578 3.7259
H11 3.9142 2.7930 2.1179 1.0875 3.0767 3.8051 4.6718 4.5609 3.5299 2.4578 1.8463
H12 4.4818 3.5126 2.1185 1.0859 2.4403 4.4021 5.4651 4.7238 4.1265 3.7259 1.8463
Maximum atom distance is 5.4651Å 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 112.508 C2 C3 C4 125.374
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H9 108.749 C1 C2 H10 109.999
C2 C1 H6 110.800 C2 C1 H7 110.967
C2 C1 H8 111.094 C2 C3 H5 115.406
C3 C2 H9 109.161 C3 C2 H10 109.440
C3 C4 H11 121.747 C3 C4 H12 121.943
C4 C3 H5 119.215 H6 C1 H7 108.245
H6 C1 H8 107.766 H7 C1 H8 107.835
H9 C2 H10 106.816 H11 C4 H12 116.310

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