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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

B2PLYP=FULLultrafine/3-21G


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.7128 -0.2862 -0.2897   1.7137 -0.3674 -0.1665
C2 0.5452 0.5611 0.2803   0.5446 0.6232 0.0746
C3 -0.7243 -0.2555 0.3876   -0.7264 -0.1081 0.4481
C4 -1.8447 -0.0119 -0.2953   -1.8433 -0.1125 -0.2822
H5 -0.6774 -1.1083 1.0618   -0.6837 -0.6795 1.3731
H6 1.4631 -0.6408 -1.2928   1.4680 -1.0432 -0.9895
H7 2.6313 0.3051 -0.3441   2.6332 0.1700 -0.4152
H8 1.8997 -1.1567 0.3463   1.8966 -0.9685 0.7292
H9 0.8265 0.9366 1.2716   0.8220 1.3146 0.8794
H10 0.3686 1.4281 -0.3649   0.3722 1.2179 -0.8286
H11 -1.9213 0.8286 -0.9776   -1.9158 0.4446 -1.2107
H12 -2.7244 -0.6371 -0.1978   -2.7243 -0.6671 0.0187
Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12
C1 1.5511 2.5296 3.5680 2.8663 1.0929 1.0937 1.0941 2.1721 2.1797 3.8630 4.4520
C2 1.5511 1.5132 2.5241 2.2118 2.1821 2.1926 2.1886 1.0967 1.0951 2.7816 3.5148
C3 2.5296 1.5132 1.3346 1.0881 2.7851 3.4799 2.7747 2.1465 2.1436 2.1147 2.1186
C4 3.5680 2.5241 1.3346 2.0991 3.5116 4.4874 3.9677 3.2388 2.6414 1.0853 1.0836
H5 2.8663 2.2118 1.0881 2.0991 3.2163 3.8629 2.6751 2.5470 3.0924 3.0754 2.4492
H6 1.0929 2.1821 2.7851 3.5116 3.2163 1.7775 1.7729 3.0773 2.5178 3.7031 4.3282
H7 1.0937 2.1926 3.4799 4.4874 3.8629 1.7775 1.7744 2.5033 2.5261 4.6262 5.4399
H8 1.0941 2.1886 2.7747 3.9677 2.6751 1.7729 1.7744 2.5278 3.0872 4.5049 4.6849
H9 2.1721 1.0967 2.1465 3.2388 2.5470 3.0773 2.5033 2.5278 1.7689 3.5526 4.1526
H10 2.1797 1.0951 2.1436 2.6414 3.0924 2.5178 2.5261 3.0872 1.7689 2.4451 3.7228
H11 3.8630 2.7816 2.1147 1.0853 3.0754 3.7031 4.6262 4.5049 3.5526 2.4451 1.8442
H12 4.4520 3.5148 2.1186 1.0836 2.4492 4.3282 5.4399 4.6849 4.1526 3.7228 1.8442
Maximum atom distance is 5.4399Å 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 111.272 C2 C3 C4 124.717
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H9 109.030 C1 C2 H10 109.714
C2 C1 H6 110.029 C2 C1 H7 110.807
C2 C1 H8 110.463 C2 C3 H5 115.513
C3 C2 H9 109.628 C3 C2 H10 109.497
C3 C4 H11 121.491 C3 C4 H12 122.017
C4 C3 H5 119.754 H6 C1 H7 108.761
H6 C1 H8 108.320 H7 C1 H8 108.395
H9 C2 H10 107.624 H11 C4 H12 116.492

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