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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

B3PW91/cc-pVDZ


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.7258 -0.2389 -0.2971   -1.7275 -0.1485 0.3429
C2 0.5404 0.5121 0.3144   -0.5378 0.4125 -0.4401
C3 -0.7193 -0.3020 0.3320   0.7193 -0.3803 -0.2381
C4 -1.8618 0.0240 -0.2771   1.8610 0.0919 0.2682
H5 -0.6695 -1.2469 0.8904   0.6683 -1.4387 -0.5283
H6 1.5280 -0.5025 -1.3482   -1.5337 -0.1267 1.4270
H7 2.6421 0.3713 -0.2655   -2.6418 0.4339 0.1483
H8 1.9307 -1.1756 0.2471   -1.9336 -1.1949 0.0635
H9 0.7965 0.7981 1.3517   -0.7897 0.4161 -1.5171
H10 0.3638 1.4529 -0.2337   -0.3600 1.4640 -0.1582
H11 -1.9600 0.9531 -0.8484   1.9603 1.1383 0.5753
H12 -2.7425 -0.6214 -0.2263   2.7398 -0.5461 0.3924
Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12
C1 1.5308 2.5255 3.5974 2.8572 1.1016 1.1013 1.1025 2.1582 2.1729 3.9128 4.4853
C2 1.5308 1.4999 2.5217 2.2113 2.1838 2.1848 2.1876 1.1061 1.1030 2.7926 3.5150
C3 2.5255 1.4999 1.3352 1.0987 2.8131 3.4798 2.7915 2.1325 2.1384 2.1232 2.1231
C4 3.5974 2.5217 1.3352 2.0976 3.5938 4.5174 4.0121 3.2123 2.6452 1.0951 1.0930
H5 2.8572 2.2113 1.0987 2.0976 3.2240 3.8628 2.6795 2.5581 3.1016 3.0868 2.4363
H6 1.1016 2.1838 2.8131 3.5938 3.2240 1.7825 1.7777 3.0848 2.5340 3.8124 4.4170
H7 1.1013 2.1848 3.4798 4.5174 3.8628 1.7825 1.7782 2.4908 2.5222 4.6752 5.4755
H8 1.1025 2.1876 2.7915 4.0121 2.6795 1.7777 1.7782 2.5303 3.0977 4.5682 4.7297
H9 2.1582 1.1061 2.1325 3.2123 2.5581 3.0848 2.4908 2.5303 1.7690 3.5302 4.1267
H10 2.1729 1.1030 2.1384 2.6452 3.1016 2.5340 2.5222 3.0977 1.7690 2.4551 3.7353
H11 3.9128 2.7926 2.1232 1.0951 3.0868 3.8124 4.6752 4.5682 3.5302 2.4551 1.8650
H12 4.4853 3.5150 2.1231 1.0930 2.4363 4.4170 5.4755 4.7297 4.1267 3.7353 1.8650
Maximum atom distance is 5.4755Å 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 112.878 C2 C3 C4 125.507
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H9 108.798 C1 C2 H10 110.119
C2 C1 H6 111.066 C2 C1 H7 111.161
C2 C1 H8 111.317 C2 C3 H5 115.767
C3 C2 H9 108.888 C3 C2 H10 109.530
C3 C4 H11 121.454 C3 C4 H12 121.612
C4 C3 H5 118.722 H6 C1 H7 108.025
H6 C1 H8 107.523 H7 C1 H8 107.578
H9 C2 H10 106.411 H11 C4 H12 116.934

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