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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

B97D3/6-311+G(3df,2p)


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.7193 -0.2564 -0.2958   1.7200 -0.3365 -0.1938
C2 0.5403 0.5294 0.3029   0.5401 0.5971 0.1255
C3 -0.7206 -0.2826 0.3561   -0.7226 -0.1574 0.4232
C4 -1.8528 0.0097 -0.2862   -1.8516 -0.0790 -0.2831
H5 -0.6740 -1.1913 0.9602   -0.6800 -0.8330 1.2803
H6 1.5053 -0.5489 -1.3289   1.5096 -0.9359 -1.0855
H7 2.6353 0.3437 -0.2914   2.6371 0.2346 -0.3724
H8 1.9138 -1.1708 0.2761   1.9105 -1.0277 0.6350
H9 0.8081 0.8479 1.3209   0.8044 1.2165 0.9950
H10 0.3649 1.4432 -0.2777   0.3687 1.2849 -0.7114
H11 -1.9404 0.9022 -0.9032   -1.9351 0.5773 -1.1476
H12 -2.7309 -0.6266 -0.2180   -2.7311 -0.6620 -0.0241
Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12
C1 1.5382 2.5257 3.5820 2.8600 1.0948 1.0950 1.0959 2.1595 2.1733 3.8865 4.4663
C2 1.5382 1.5008 2.5188 2.2062 2.1810 2.1856 2.1858 1.0997 1.0967 2.7835 3.5083
C3 2.5257 1.5008 1.3341 1.0922 2.8044 3.4748 2.7812 2.1321 2.1351 2.1160 2.1187
C4 3.5820 2.5188 1.3341 2.0942 3.5603 4.5005 3.9870 3.2196 2.6407 1.0886 1.0865
H5 2.8600 2.2062 1.0922 2.0942 3.2252 3.8567 2.6767 2.5466 3.0907 3.0756 2.4368
H6 1.0948 2.1810 2.8044 3.5603 3.2252 1.7748 1.7690 3.0755 2.5247 3.7630 4.3801
H7 1.0950 2.1856 3.4748 4.5005 3.8567 1.7748 1.7709 2.4885 2.5227 4.6501 5.4537
H8 1.0959 2.1858 2.7812 3.9870 2.6767 1.7690 1.7709 2.5277 3.0884 4.5324 4.7024
H9 2.1595 1.0997 2.1321 3.2196 2.5466 3.0755 2.4885 2.5277 1.7624 3.5361 4.1312
H10 2.1733 1.0967 2.1351 2.6407 3.0907 2.5247 2.5227 3.0884 1.7624 2.4492 3.7244
H11 3.8865 2.7835 2.1160 1.0886 3.0756 3.7630 4.6501 4.5324 3.5361 2.4492 1.8525
H12 4.4663 3.5083 2.1187 1.0865 2.4368 4.3801 5.4537 4.7024 4.1312 3.7244 1.8525
Maximum atom distance is 5.4537Å 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 112.419 C2 C3 C4 125.272
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H9 108.761 C1 C2 H10 110.008
C2 C1 H6 110.729 C2 C1 H7 111.081
C2 C1 H8 111.048 C2 C3 H5 115.713
C3 C2 H9 109.179 C3 C2 H10 109.583
C3 C4 H11 121.388 C3 C4 H12 121.823
C4 C3 H5 119.003 H6 C1 H7 108.280
H6 C1 H8 107.705 H7 C1 H8 107.863
H9 C2 H10 106.720 H11 C4 H12 116.788

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