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Geometry for C5H8 (1,3-Pentadiene, (E)-) 1A' C1

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

mPW1PW91/6-311G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -2.4071 0.7804 0.0000   2.5178 -0.2528 0.0000
C2 -1.4064 -0.1028 0.0000   1.3527 0.3984 0.0000
C3 0.0000 0.2503 0.0000   0.0530 -0.2446 0.0000
C4 0.9976 -0.6397 0.0000   -1.1104 0.4138 0.0000
C5 2.4494 -0.3033 0.0000   -2.4580 -0.2225 0.0000
H6 -2.2168 1.8486 0.0000   2.5581 -1.3371 0.0000
H7 -3.4430 0.4656 0.0000   3.4635 0.2742 0.0000
H8 -1.6368 -1.1660 0.0000   1.3527 1.4862 0.0000
H9 0.2368 1.3129 0.0000   0.0466 -1.3332 0.0000
H10 0.7440 -1.6986 0.0000   -1.0870 1.5024 0.0000
H11 2.6117 0.7759 0.0000   -2.3881 -1.3115 0.0000
H12 2.9518 -0.7239 0.8772   -3.0381 0.0823 0.8772
H13 2.9518 -0.7239 -0.8772   -3.0381 0.0823 -0.8772
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13
C1 1.3347 2.4648 3.6889 4.9759 1.0850 1.0827 2.0933 2.6970 4.0094 5.0188 5.6347 5.6347
C2 1.3347 1.4501 2.4632 3.8610 2.1130 2.1145 1.0879 2.1690 2.6778 4.1131 4.4888 4.4888
C3 2.4648 1.4501 1.3368 2.5112 2.7329 3.4498 2.1645 1.0887 2.0860 2.6641 3.2298 3.2298
C4 3.6889 2.4632 1.3368 1.4903 4.0649 4.5761 2.6865 2.0955 1.0888 2.1469 2.1437 2.1437
C5 4.9759 3.8610 2.5112 1.4903 5.1385 5.9424 4.1763 2.7399 2.2034 1.0913 1.0949 1.0949
H6 1.0850 2.1130 2.7329 4.0649 5.1385 1.8483 3.0699 2.5114 4.6205 4.9462 5.8396 5.8396
H7 1.0827 2.1145 3.4498 4.5761 5.9424 1.8483 2.4340 3.7761 4.7133 6.0627 6.5634 6.5634
H8 2.0933 1.0879 2.1645 2.6865 4.1763 3.0699 2.4340 3.1073 2.4397 4.6713 4.6926 4.6926
H9 2.6970 2.1690 1.0887 2.0955 2.7399 2.5114 3.7761 3.1073 3.0538 2.4348 3.5055 3.5055
H10 4.0094 2.6778 2.0860 1.0888 2.2034 4.6205 4.7133 2.4397 3.0538 3.1002 2.5678 2.5678
H11 5.0188 4.1131 2.6641 2.1469 1.0913 4.9462 6.0627 4.6713 2.4348 3.1002 1.7705 1.7705
H12 5.6347 4.4888 3.2298 2.1437 1.0949 5.8396 6.5634 4.6926 3.5055 2.5678 1.7705 1.7544
H13 5.6347 4.4888 3.2298 2.1437 1.0949 5.8396 6.5634 4.6926 3.5055 2.5678 1.7705 1.7544
Maximum atom distance is 6.5634Å between atoms H7 and H12.
picture of 1,3-Pentadiene, (E)-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C3 124.476 C2 C3 C4 124.171
C3 C4 C5 125.218
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 119.203 C2 C1 H6 121.329
C2 C1 H7 121.668 C2 C3 H9 116.658
C3 C2 H8 116.322 C3 C4 H10 118.273
C4 C3 H9 119.172 C4 C5 H11 111.600
C4 C5 H12 111.117 C4 C5 H13 111.117
C5 C4 H10 116.509 H6 C1 H7 117.003
H11 C5 H12 108.161 H11 C5 H13 108.161
H12 C5 H13 106.482

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