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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/cc-pVDZ


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.7165 -0.2496 -0.3051   1.7172 -0.3346 -0.2025
C2 0.5453 0.5237 0.3175   0.5450 0.5973 0.1367
C3 -0.7164 -0.2967 0.3556   -0.7183 -0.1678 0.4284
C4 -1.8572 0.0206 -0.2886   -1.8560 -0.0713 -0.2881
H5 -0.6781 -1.2271 0.9409   -0.6840 -0.8637 1.2795
H6 1.4866 -0.5302 -1.3465   1.4908 -0.9318 -1.1014
H7 2.6398 0.3532 -0.3048   2.6416 0.2365 -0.3900
H8 1.9178 -1.1774 0.2575   1.9146 -1.0353 0.6270
H9 0.8178 0.8254 1.3465   0.8141 1.2105 1.0174
H10 0.3604 1.4533 -0.2500   0.3640 1.2980 -0.6978
H11 -1.9329 0.9374 -0.8845   -1.9277 0.6083 -1.1450
H12 -2.7407 -0.6227 -0.2354   -2.7409 -0.6639 -0.0367
Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12
C1 1.5354 2.5214 3.5839 2.8709 1.1028 1.1027 1.1036 2.1659 2.1776 3.8810 4.4733
C2 1.5354 1.5055 2.5284 2.2251 2.1830 2.1916 2.1866 1.1064 1.1047 2.7852 3.5239
C3 2.5214 1.5055 1.3480 1.0999 2.7937 3.4818 2.7793 2.1436 2.1421 2.1308 2.1338
C4 3.5839 2.5284 1.3480 2.1116 3.5501 4.5093 3.9981 3.2368 2.6404 1.0960 1.0942
H5 2.8709 2.2251 1.0999 2.1116 3.2255 3.8804 2.6848 2.5720 3.1115 3.0970 2.4501
H6 1.1028 2.1830 2.7937 3.5501 3.2255 1.7876 1.7826 3.0882 2.5308 3.7497 4.3718
H7 1.1027 2.1916 3.4818 4.5093 3.8804 1.7876 1.7833 2.5039 2.5316 4.6461 5.4687
H8 1.1036 2.1866 2.7793 3.9981 2.6848 1.7826 1.7833 2.5313 3.0990 4.5392 4.7172
H9 2.1659 1.1064 2.1436 3.2368 2.5720 3.0882 2.5039 2.5313 1.7754 3.5434 4.1548
H10 2.1776 1.1047 2.1421 2.6404 3.1115 2.5308 2.5316 3.0990 1.7754 2.4347 3.7318
H11 3.8810 2.7852 2.1308 1.0960 3.0970 3.7497 4.6461 4.5392 3.5434 2.4347 1.8730
H12 4.4733 3.5239 2.1338 1.0942 2.4501 4.3718 5.4687 4.7172 4.1548 3.7318 1.8730
Maximum atom distance is 5.4687Å 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 112.027 C2 C3 C4 124.672
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H9 109.064 C1 C2 H10 110.074
C2 C1 H6 110.613 C2 C1 H7 111.301
C2 C1 H8 110.849 C2 C3 H5 116.440
C3 C2 H9 109.359 C3 C2 H10 109.346
C3 C4 H11 121.005 C3 C4 H12 121.442
C4 C3 H5 118.877 H6 C1 H7 108.295
H6 C1 H8 107.794 H7 C1 H8 107.860
H9 C2 H10 106.830 H11 C4 H12 117.553

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