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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/6-311G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 2.3967 0.1524 0.0000   -2.3955 0.1704 0.0000
C2 1.1078 -0.2075 0.0000   -1.0700 0.3542 0.0000
C3 0.0000 0.7367 0.0000   -0.0988 -0.7300 0.0000
C4 -1.3113 0.4486 0.0000   1.2393 -0.6205 0.0000
C5 -1.9582 -0.9042 0.0000   2.0618 0.6334 0.0000
H6 2.6972 1.1966 0.0000   -2.8334 -0.8241 0.0000
H7 3.1946 -0.5818 0.0000   -3.0877 1.0050 0.0000
H8 0.8680 -1.2680 0.0000   -0.6901 1.3730 0.0000
H9 0.2853 1.7877 0.0000   -0.5225 -1.7333 0.0000
H10 -2.0047 1.2880 0.0000   1.8138 -1.5452 0.0000
H11 -1.2421 -1.7267 0.0000   1.4625 1.5445 0.0000
H12 -2.6042 -1.0257 0.8771   2.7182 0.6671 0.8771
H13 -2.6042 -1.0257 -0.8771   2.7182 0.6671 -0.8771
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13
C1 1.3382 2.4669 3.7198 4.4812 1.0866 1.0843 2.0867 2.6706 4.5455 4.0953 5.2121 5.2121
C2 1.3382 1.4556 2.5065 3.1442 2.1208 2.1201 1.0873 2.1581 3.4532 2.7982 3.9010 3.9010
C3 2.4669 1.4556 1.3425 2.5548 2.7362 3.4560 2.1845 1.0891 2.0791 2.7588 3.2645 3.2645
C4 3.7198 2.5065 1.3425 1.4996 4.0777 4.6222 2.7742 2.0838 1.0887 2.1764 2.1481 2.1481
C5 4.4812 3.1442 2.5548 1.4996 5.1075 5.1629 2.8495 3.5042 2.1927 1.0905 1.0961 1.0961
H6 1.0866 2.1208 2.7362 4.0777 5.1075 1.8466 3.0693 2.4833 4.7028 4.9055 5.8149 5.8149
H7 1.0843 2.1201 3.4560 4.6222 5.1629 1.8466 2.4257 3.7522 5.5253 4.5821 5.8816 5.8816
H8 2.0867 1.0873 2.1845 2.7742 2.8495 3.0693 2.4257 3.1108 3.8452 2.1594 3.5894 3.5894
H9 2.6706 2.1581 1.0891 2.0838 3.5042 2.4833 3.7522 3.1108 2.3439 3.8319 4.1272 4.1272
H10 4.5455 3.4532 2.0791 1.0887 2.1927 4.7028 5.5253 3.8452 2.3439 3.1096 2.5459 2.5459
H11 4.0953 2.7982 2.7588 2.1764 1.0905 4.9055 4.5821 2.1594 3.8319 3.1096 1.7652 1.7652
H12 5.2121 3.9010 3.2645 2.1481 1.0961 5.8149 5.8816 3.5894 4.1272 2.5459 1.7652 1.7542
H13 5.2121 3.9010 3.2645 2.1481 1.0961 5.8149 5.8816 3.5894 4.1272 2.5459 1.7652 1.7542
Maximum atom distance is 5.8816Å 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 123.955 C2 C3 C4 127.171
C3 C4 C5 127.944
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 118.347 C2 C1 H6 121.662
C2 C1 H7 121.781 C2 C3 H9 115.255
C3 C2 H8 117.698 C3 C4 H10 117.174
C4 C3 H9 117.574 C4 C5 H11 113.399
C4 C5 H12 110.745 C4 C5 H13 110.745
C5 C4 H10 114.882 H6 C1 H7 116.558
H11 C5 H12 107.665 H11 C5 H13 107.665
H12 C5 H13 106.302

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