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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

MP2=FULL/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 1.6920 -0.2694 -0.2949   1.6928 -0.3564 -0.1728
C2 0.5413 0.5399 0.2933   0.5409 0.6089 0.0850
C3 -0.7108 -0.2656 0.3769   -0.7127 -0.1146 0.4435
C4 -1.8306 0.0006 -0.2936   -1.8294 -0.1037 -0.2827
H5 -0.6784 -1.1427 1.0158   -0.6842 -0.7082 1.3521
H6 1.4566 -0.5883 -1.3079   1.4611 -1.0139 -1.0078
H7 2.6098 0.3136 -0.3251   2.6116 0.1781 -0.4038
H8 1.8818 -1.1616 0.2992   1.8788 -0.9798 0.7000
H9 0.8197 0.8836 1.2913   0.8156 1.2843 0.8974
H10 0.3614 1.4295 -0.3106   0.3648 1.2264 -0.7959
H11 -1.8995 0.8628 -0.9428   -1.8944 0.4721 -1.1958
H12 -2.7027 -0.6301 -0.2097   -2.7027 -0.6638 0.0157
Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12
C1 1.5248 2.4950 3.5330 2.8459 1.0878 1.0878 1.0886 2.1463 2.1580 3.8211 4.4103
C2 1.5248 1.4912 2.5023 2.2002 2.1620 2.1708 2.1661 1.0916 1.0901 2.7549 3.4850
C3 2.4950 1.4912 1.3321 1.0857 2.7641 3.4431 2.7442 2.1211 2.1203 2.1042 2.1082
C4 3.5330 2.5023 1.3321 2.0856 3.4902 4.4516 3.9350 3.2118 2.6167 1.0814 1.0795
H5 2.8459 2.2002 1.0857 2.0856 3.2039 3.8381 2.6586 2.5350 3.0752 3.0577 2.4212
H6 1.0878 2.1620 2.7641 3.4902 3.2039 1.7634 1.7585 3.0542 2.5031 3.6746 4.3020
H7 1.0878 2.1708 3.4431 4.4516 3.8381 1.7634 1.7596 2.4783 2.5101 4.5844 5.3969
H8 1.0886 2.1661 2.7442 3.9350 2.6586 1.7585 1.7596 2.5091 3.0655 4.4653 4.6431
H9 2.1463 1.0916 2.1211 3.2118 2.5350 3.0542 2.4783 2.5091 1.7533 3.5192 4.1172
H10 2.1580 1.0901 2.1203 2.6167 3.0752 2.5031 2.5101 3.0655 1.7533 2.4150 3.6933
H11 3.8211 2.7549 2.1042 1.0814 3.0577 3.6746 4.5844 4.4653 3.5192 2.4150 1.8470
H12 4.4103 3.4850 2.1082 1.0795 2.4212 4.3020 5.3969 4.6431 4.1172 3.6933 1.8470
Maximum atom distance is 5.3969Å 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 111.630 C2 C3 C4 124.730
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H9 109.111 C1 C2 H10 110.121
C2 C1 H6 110.579 C2 C1 H7 111.280
C2 C1 H8 110.858 C2 C3 H5 116.381
C3 C2 H9 109.443 C3 C2 H10 109.468
C3 C4 H11 120.997 C3 C4 H12 121.546
C4 C3 H5 118.869 H6 C1 H7 108.297
H6 C1 H8 107.801 H7 C1 H8 107.898
H9 C2 H10 106.952 H11 C4 H12 117.457

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