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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/aug-cc-pVTZ


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.6988 -0.2570 -0.2938   1.6995 -0.3331 -0.1975
C2 0.5382 0.5303 0.2997   0.5380 0.5948 0.1322
C3 -0.7073 -0.2824 0.3549   -0.7092 -0.1647 0.4193
C4 -1.8374 0.0105 -0.2828   -1.8363 -0.0725 -0.2812
H5 -0.6650 -1.1869 0.9496   -0.6709 -0.8536 1.2546
H6 1.4738 -0.5547 -1.3151   1.4780 -0.9188 -1.0865
H7 2.6111 0.3345 -0.3009   2.6128 0.2295 -0.3749
H8 1.8863 -1.1596 0.2843   1.8831 -1.0251 0.6219
H9 0.8049 0.8552 1.3064   0.8013 1.2022 0.9993
H10 0.3555 1.4293 -0.2888   0.3592 1.2802 -0.6961
H11 -1.9169 0.9022 -0.8867   -1.9117 0.6014 -1.1217
H12 -2.7033 -0.6284 -0.2167   -2.7036 -0.6630 -0.0333
Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12
C1 1.5228 2.4921 3.5463 2.8281 1.0873 1.0873 1.0882 2.1439 2.1558 3.8429 4.4184
C2 1.5228 1.4882 2.5006 2.1952 2.1587 2.1670 2.1618 1.0910 1.0899 2.7519 3.4809
C3 2.4921 1.4882 1.3302 1.0834 2.7605 3.4383 2.7389 2.1181 2.1151 2.0995 2.1049
C4 3.5463 2.5006 1.3302 2.0801 3.5141 4.4603 3.9442 3.1970 2.6119 1.0800 1.0781
H5 2.8281 2.1952 1.0834 2.0801 3.1785 3.8224 2.6368 2.5414 3.0691 3.0502 2.4139
H6 1.0873 2.1587 2.7605 3.5141 3.1785 1.7643 1.7590 3.0508 2.4980 3.7152 4.3198
H7 1.0873 2.1670 3.4383 4.4603 3.8224 1.7643 1.7607 2.4732 2.5072 4.6008 5.4016
H8 1.0882 2.1618 2.7389 3.9442 2.6368 1.7590 1.7607 2.5047 3.0617 4.4818 4.6474
H9 2.1439 1.0910 2.1181 3.1970 2.5414 3.0508 2.4732 2.5047 1.7539 3.4957 4.1023
H10 2.1558 1.0899 2.1151 2.6119 3.0691 2.4980 2.5072 3.0617 1.7539 2.4081 3.6873
H11 3.8429 2.7519 2.0995 1.0800 3.0502 3.7152 4.6008 4.4818 3.4957 2.4081 1.8467
H12 4.4184 3.4809 2.1049 1.0781 2.4139 4.3198 5.4016 4.6474 4.1023 3.6873 1.8467
Maximum atom distance is 5.4016Å 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 111.716 C2 C3 C4 124.960
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H9 109.103 C1 C2 H10 110.107
C2 C1 H6 110.483 C2 C1 H7 111.149
C2 C1 H8 110.682 C2 C3 H5 116.336
C3 C2 H9 109.453 C3 C2 H10 109.279
C3 C4 H11 120.821 C3 C4 H12 121.499
C4 C3 H5 118.694 H6 C1 H7 108.447
H6 C1 H8 107.908 H7 C1 H8 108.064
H9 C2 H10 107.068 H11 C4 H12 117.680

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