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Geometry for C5H8 (1,3-Pentadiene, (Z)-) 1A' CS

1910171554
InChI=1S/C5H8/c1-3-5-4-2/h3-5H,1H2,2H3/b5-4- INChIKey=PMJHHCWVYXUKFD-PLNGDYQASA-N

B3LYP/3-21G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 2.3932 0.1400 0.0000   -2.3900 0.1870 0.0000
C2 1.1007 -0.2137 0.0000   -1.0614 0.3615 0.0000
C3 0.0000 0.7460 0.0000   -0.1015 -0.7391 0.0000
C4 -1.3134 0.4619 0.0000   1.2383 -0.6363 0.0000
C5 -1.9502 -0.9062 0.0000   2.0554 0.6324 0.0000
H6 2.6965 1.1834 0.0000   -2.8325 -0.8053 0.0000
H7 3.1890 -0.5965 0.0000   -3.0782 1.0249 0.0000
H8 0.8428 -1.2692 0.0000   -0.6622 1.3721 0.0000
H9 0.2994 1.7927 0.0000   -0.5406 -1.7353 0.0000
H10 -2.0156 1.2932 0.0000   1.8209 -1.5555 0.0000
H11 -1.2116 -1.7110 0.0000   1.4331 1.5302 0.0000
H12 -2.5912 -1.0301 0.8832   2.7073 0.6679 0.8832
H13 -2.5912 -1.0301 -0.8832   2.7073 0.6679 -0.8832
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13
C1 1.3400 2.4687 3.7206 4.4676 1.0866 1.0843 2.0951 2.6675 4.5571 4.0522 5.1955 5.1955
C2 1.3400 1.4603 2.5069 3.1285 2.1209 2.1231 1.0865 2.1605 3.4615 2.7547 3.8829 3.8829
C3 2.4687 1.4603 1.3438 2.5560 2.7318 3.4601 2.1844 1.0887 2.0886 2.7395 3.2633 3.2633
C4 3.7206 2.5069 1.3438 1.5090 4.0743 4.6252 2.7651 2.0910 1.0882 2.1753 2.1538 2.1538
C5 4.4676 3.1285 2.5560 1.5090 5.0949 5.1485 2.8165 3.5135 2.2003 1.0924 1.0983 1.0983
H6 1.0866 2.1209 2.7318 4.0743 5.0949 1.8467 3.0743 2.4734 4.7134 4.8632 5.8000 5.8000
H7 1.0843 2.1231 3.4601 4.6252 5.1485 1.8467 2.4408 3.7495 5.5371 4.5395 5.8634 5.8634
H8 2.0951 1.0865 2.1844 2.7651 2.8165 3.0743 2.4408 3.1098 3.8388 2.1013 3.5538 3.5538
H9 2.6675 2.1605 1.0887 2.0910 3.5135 2.4734 3.7495 3.1098 2.3683 3.8157 4.1357 4.1357
H10 4.5571 3.4615 2.0886 1.0882 2.2003 4.7134 5.5371 3.8388 2.3683 3.1100 2.5513 2.5513
H11 4.0522 2.7547 2.7395 2.1753 1.0924 4.8632 4.5395 2.1013 3.8157 3.1100 1.7740 1.7740
H12 5.1955 3.8829 3.2633 2.1538 1.0983 5.8000 5.8634 3.5538 4.1357 2.5513 1.7740 1.7664
H13 5.1955 3.8829 3.2633 2.1538 1.0983 5.8000 5.8634 3.5538 4.1357 2.5513 1.7740 1.7664
Maximum atom distance is 5.8634Å between atoms H7 and H12.
picture of 1,3-Pentadiene, (Z)-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C3 123.611 C2 C3 C4 126.707
C3 C4 C5 127.167
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 119.033 C2 C1 H6 121.514
C2 C1 H7 121.917 C2 C3 H9 115.125
C3 C2 H8 117.356 C3 C4 H10 117.980
C4 C3 H9 118.169 C4 C5 H11 112.497
C4 C5 H12 110.399 C4 C5 H13 110.399
C5 C4 H10 114.853 H6 C1 H7 116.570
H11 C5 H12 108.151 H11 C5 H13 108.151
H12 C5 H13 107.054

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