return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

Geometry for CH2CHCH2CH3 (1-Butene) 1A C1

1910171554
InChI=1S/C4H8/c1-3-4-2/h3H,1,4H2,2H3 INChIKey=VXNZUUAINFGPBY-UHFFFAOYSA-N

MP4/cc-pVDZ


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.7306 -0.2416 -0.3033   -1.7325 -0.1239 0.3583
C2 0.5456 0.5193 0.3201   -0.5428 0.3838 -0.4775
C3 -0.7183 -0.3097 0.3404   0.7187 -0.4066 -0.2144
C4 -1.8715 0.0268 -0.2811   1.8704 0.1159 0.2650
H5 -0.6695 -1.2596 0.8993   0.6692 -1.4883 -0.4249
H6 1.5123 -0.5118 -1.3535   -1.5192 -0.0290 1.4396
H7 2.6521 0.3696 -0.2865   -2.6521 0.4482 0.1344
H8 1.9334 -1.1779 0.2516   -1.9360 -1.1913 0.1463
H9 0.8086 0.8099 1.3583   -0.8008 0.3121 -1.5543
H10 0.3604 1.4582 -0.2383   -0.3569 1.4548 -0.2630
H11 -1.9597 0.9642 -0.8485   1.9593 1.1887 0.4878
H12 -2.7563 -0.6208 -0.2391   2.7534 -0.5100 0.4453
Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12
C1 1.5400 2.5330 3.6121 2.8710 1.1062 1.1060 1.1071 2.1718 2.1842 3.9204 4.5033
C2 1.5400 1.5117 2.5390 2.2308 2.1906 2.1972 2.1933 1.1097 1.1080 2.8001 3.5377
C3 2.5330 1.5117 1.3526 1.1031 2.8082 3.4949 2.7916 2.1496 2.1503 2.1395 2.1415
C4 3.6121 2.5390 1.3526 2.1196 3.5903 4.5366 4.0264 3.2379 2.6518 1.0993 1.0973
H5 2.8710 2.2308 1.1031 2.1196 3.2241 3.8851 2.6835 2.5842 3.1211 3.1087 2.4614
H6 1.1062 2.1906 2.8082 3.5903 3.2241 1.7929 1.7881 3.0978 2.5399 3.8064 4.4131
H7 1.1060 2.1972 3.4949 4.5366 3.8851 1.7929 1.7891 2.5095 2.5375 4.6838 5.4986
H8 1.1071 2.1933 2.7916 4.0264 2.6835 1.7881 1.7891 2.5379 3.1085 4.5776 4.7481
H9 2.1718 1.1097 2.1496 3.2379 2.5842 3.0978 2.5095 2.5379 1.7806 3.5436 4.1602
H10 2.1842 1.1080 2.1503 2.6518 3.1211 2.5399 2.5375 3.1085 1.7806 2.4494 3.7465
H11 3.9204 2.8001 2.1395 1.0993 3.1087 3.8064 4.6838 4.5776 3.5436 2.4494 1.8757
H12 4.5033 3.5377 2.1415 1.0973 2.4614 4.4131 5.4986 4.7481 4.1602 3.7465 1.8757
Maximum atom distance is 5.4986Å 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 112.199 C2 C3 C4 124.770
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H9 109.013 C1 C2 H10 110.074
C2 C1 H6 110.686 C2 C1 H7 111.218
C2 C1 H8 110.847 C2 C3 H5 116.236
C3 C2 H9 109.219 C3 C2 H10 109.372
C3 C4 H11 121.181 C3 C4 H12 121.540
C4 C3 H5 118.991 H6 C1 H7 108.289
H6 C1 H8 107.784 H7 C1 H8 107.888
H9 C2 H10 106.813 H11 C4 H12 117.279

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