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Geometry for C5H8 (1,4-Pentadiene) 1A C2

1910171554
InChI=1S/C5H8/c1-3-5-4-2/h3-4H,1-2,5H2 INChIKey=QYZLKGVUSQXAMU-UHFFFAOYSA-N

B3PW91/6-31G**


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.6607   0.6195 0.2297 0.0000
C2 0.0000 1.2494 -0.1796   -0.1684 -0.0624 1.2494
C3 0.0000 -1.2494 -0.1796   -0.1684 -0.0624 -1.2494
C4 0.9582 2.1748 -0.1733   -0.4956 0.8382 2.1748
C5 -0.9582 -2.1748 -0.1733   0.1707 -0.9586 -2.1748
H6 -0.8831 -0.0083 1.3141   1.5391 -0.3710 -0.0083
H7 0.8831 0.0083 1.3141   0.9250 1.2849 0.0083
H8 -0.8565 1.3700 -0.8434   -0.4930 -1.0963 1.3700
H9 0.8565 -1.3700 -0.8434   -1.0886 0.5098 -1.3700
H10 0.9054 3.0556 -0.8067   -1.0712 0.5684 3.0556
H11 -0.9054 -3.0556 -0.8067   -0.4415 -1.1294 -3.0556
H12 1.8307 2.0867 0.4708   -0.1951 1.8802 2.0867
H13 -1.8307 -2.0867 0.4708   1.0780 -1.5528 -2.0867
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13
C1 1.5057 1.5057 2.5186 2.5186 1.0985 1.0985 2.2075 2.2075 3.5085 3.5085 2.7824 2.7824
C2 1.5057 2.4989 1.3321 3.5558 2.1430 2.1334 1.0903 2.8347 2.1155 4.4437 2.1155 3.8606
C3 1.5057 2.4989 3.5558 1.3321 2.1334 2.1430 2.8347 1.0903 4.4437 2.1155 3.8606 2.1155
C4 2.5186 1.3321 3.5558 4.7531 3.2200 2.6290 2.0952 3.6090 1.0862 5.5885 1.0880 5.1335
C5 2.5186 3.5558 1.3321 4.7531 2.6290 3.2200 3.6090 2.0952 5.5885 1.0862 5.1335 1.0880
H6 1.0985 2.1430 2.1334 3.2200 2.6290 1.7662 2.5603 3.0879 4.1332 3.7127 3.5305 2.4349
H7 1.0985 2.1334 2.1430 2.6290 3.2200 1.7662 3.0879 2.5603 3.7127 4.1332 2.4349 3.5305
H8 2.2075 1.0903 2.8347 2.0952 3.6090 2.5603 3.0879 3.2314 2.4387 4.4260 3.0760 3.8242
H9 2.2075 2.8347 1.0903 3.6090 2.0952 3.0879 2.5603 3.2314 4.4260 2.4387 3.8242 3.0760
H10 3.5085 2.1155 4.4437 1.0862 5.5885 4.1332 3.7127 2.4387 4.4260 6.3738 1.8512 5.9633
H11 3.5085 4.4437 2.1155 5.5885 1.0862 3.7127 4.1332 4.4260 2.4387 6.3738 5.9633 1.8512
H12 2.7824 2.1155 3.8606 1.0880 5.1335 3.5305 2.4349 3.0760 3.8242 1.8512 5.9633 5.5518
H13 2.7824 3.8606 2.1155 5.1335 1.0880 2.4349 3.5305 3.8242 3.0760 5.9633 1.8512 5.5518
Maximum atom distance is 6.3738Å between atoms H10 and H11.
picture of 1,4-Pentadiene
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C4 125.015 C1 C3 C5 125.015
C2 C1 C3 112.156
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 115.564 C1 C3 H9 115.564
C2 C1 H6 109.766 C2 C1 H7 109.007
C2 C4 H10 121.709 C2 C4 H12 121.559
C3 C1 H6 109.007 C3 C1 H7 109.766
C3 C5 H11 121.709 C3 C5 H13 121.559
C4 C2 H8 119.416 C5 C3 H9 119.416
H6 C1 H7 107.006 H10 C4 H12 116.732
H11 C5 H13 116.732

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