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 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

M06-2X/6-311G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 2.3832 0.1434 0.0000   -2.3836 0.1371 0.0000
C2 1.1010 -0.2202 0.0000   -1.0676 0.3478 0.0000
C3 0.0000 0.7405 0.0000   -0.0868 -0.7354 0.0000
C4 -1.3064 0.4574 0.0000   1.2437 -0.6074 0.0000
C5 -1.9464 -0.8985 0.0000   2.0383 0.6641 0.0000
H6 2.6708 1.1901 0.0000   -2.7919 -0.8688 0.0000
H7 3.1824 -0.5874 0.0000   -3.0916 0.9565 0.0000
H8 0.8553 -1.2774 0.0000   -0.6996 1.3689 0.0000
H9 0.2982 1.7862 0.0000   -0.5056 -1.7389 0.0000
H10 -1.9989 1.2952 0.0000   1.8332 -1.5207 0.0000
H11 -1.2222 -1.7115 0.0000   1.4144 1.5564 0.0000
H12 -2.5875 -1.0154 0.8783   2.6887 0.7050 0.8783
H13 -2.5875 -1.0154 -0.8783   2.6887 0.7050 -0.8783
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13
C1 1.3328 2.4569 3.7029 4.4532 1.0855 1.0829 2.0865 2.6545 4.5310 4.0546 5.1791 5.1791
C2 1.3328 1.4612 2.5009 3.1220 2.1102 2.1135 1.0855 2.1610 3.4505 2.7607 3.8742 3.8742
C3 2.4569 1.4612 1.3367 2.5445 2.7084 3.4483 2.1917 1.0875 2.0744 2.7397 3.2480 3.2480
C4 3.7029 2.5009 1.3367 1.4993 4.0441 4.6088 2.7717 2.0834 1.0870 2.1705 2.1405 2.1405
C5 4.4532 3.1220 2.5445 1.4993 5.0676 5.1382 2.8272 3.4994 2.1943 1.0888 1.0937 1.0937
H6 1.0855 2.1102 2.7084 4.0441 5.0676 1.8497 3.0635 2.4463 4.6708 4.8554 5.7694 5.7694
H7 1.0829 2.1135 3.4483 4.6088 5.1382 1.8497 2.4273 3.7353 5.5127 4.5458 5.8521 5.8521
H8 2.0865 1.0855 2.1917 2.7717 2.8272 3.0635 2.4273 3.1139 3.8425 2.1223 3.5627 3.5627
H9 2.6545 2.1610 1.0875 2.0834 3.4994 2.4463 3.7353 3.1139 2.3490 3.8139 4.1168 4.1168
H10 4.5310 3.4505 2.0744 1.0870 2.1943 4.6708 5.5127 3.8425 2.3490 3.1054 2.5410 2.5410
H11 4.0546 2.7607 2.7397 2.1705 1.0888 4.8554 4.5458 2.1223 3.8139 3.1054 1.7664 1.7664
H12 5.1791 3.8742 3.2480 2.1405 1.0937 5.7694 5.8521 3.5627 4.1168 2.5410 1.7664 1.7565
H13 5.1791 3.8742 3.2480 2.1405 1.0937 5.7694 5.8521 3.5627 4.1168 2.5410 1.7664 1.7565
Maximum atom distance is 5.8521Å 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 123.066 C2 C3 C4 126.667
C3 C4 C5 127.497
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 118.915 C2 C1 H6 121.191
C2 C1 H7 121.732 C2 C3 H9 115.186
C3 C2 H8 118.019 C3 C4 H10 117.346
C4 C3 H9 118.146 C4 C5 H11 113.037
C4 C5 H12 110.297 C4 C5 H13 110.297
C5 C4 H10 115.157 H6 C1 H7 117.078
H11 C5 H12 108.068 H11 C5 H13 108.068
H12 C5 H13 106.845

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