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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

mPW1PW91/6-31+G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -2.4141 0.7839 0.0000   2.5254 -0.2544 0.0000
C2 -1.4089 -0.1025 0.0000   1.3552 0.3988 0.0000
C3 0.0000 0.2518 0.0000   0.0534 -0.2460 0.0000
C4 1.0009 -0.6423 0.0000   -1.1143 0.4155 0.0000
C5 2.4552 -0.3057 0.0000   -2.4642 -0.2216 0.0000
H6 -2.2256 1.8536 0.0000   2.5679 -1.3397 0.0000
H7 -3.4507 0.4670 0.0000   3.4713 0.2750 0.0000
H8 -1.6403 -1.1667 0.0000   1.3558 1.4879 0.0000
H9 0.2372 1.3155 0.0000   0.0470 -1.3359 0.0000
H10 0.7476 -1.7025 0.0000   -1.0914 1.5053 0.0000
H11 2.6179 0.7747 0.0000   -2.3942 -1.3120 0.0000
H12 2.9577 -0.7263 0.8783   -3.0445 0.0829 0.8783
H13 2.9577 -0.7263 -0.8783   -3.0445 0.0829 -0.8783
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13
C1 1.3402 2.4721 3.7009 4.9898 1.0862 1.0839 2.0985 2.7041 4.0222 5.0320 5.6488 5.6488
C2 1.3402 1.4528 2.4695 3.8695 2.1198 2.1197 1.0891 2.1727 2.6852 4.1212 4.4976 4.4976
C3 2.4721 1.4528 1.3421 2.5177 2.7421 3.4574 2.1686 1.0899 2.0923 2.6696 3.2367 3.2367
C4 3.7009 2.4695 1.3421 1.4927 4.0792 4.5877 2.6928 2.1014 1.0901 2.1499 2.1465 2.1465
C5 4.9898 3.8695 2.5177 1.4927 5.1548 5.9562 4.1851 2.7473 2.2061 1.0926 1.0958 1.0958
H6 1.0862 2.1198 2.7421 4.0792 5.1548 1.8502 3.0765 2.5209 4.6352 4.9621 5.8561 5.8561
H7 1.0839 2.1197 3.4574 4.5877 5.9562 1.8502 2.4386 3.7842 4.7257 6.0763 6.5775 6.5775
H8 2.0985 1.0891 2.1686 2.6928 4.1851 3.0765 2.4386 3.1123 2.4472 4.6799 4.7019 4.7019
H9 2.7041 2.1727 1.0899 2.1014 2.7473 2.5209 3.7842 3.1123 3.0608 2.4413 3.5130 3.5130
H10 4.0222 2.6852 2.0923 1.0901 2.2061 4.6352 4.7257 2.4472 3.0608 3.1039 2.5708 2.5708
H11 5.0320 4.1212 2.6696 2.1499 1.0926 4.9621 6.0763 4.6799 2.4413 3.1039 1.7720 1.7720
H12 5.6488 4.4976 3.2367 2.1465 1.0958 5.8561 6.5775 4.7019 3.5130 2.5708 1.7720 1.7566
H13 5.6488 4.4976 3.2367 2.1465 1.0958 5.8561 6.5775 4.7019 3.5130 2.5708 1.7720 1.7566
Maximum atom distance is 6.5775Å 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 124.478 C2 C3 C4 124.114
C3 C4 C5 125.200
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 119.138 C2 C1 H6 121.409
C2 C1 H7 121.596 C2 C3 H9 116.688
C3 C2 H8 116.384 C3 C4 H10 118.331
C4 C3 H9 119.199 C4 C5 H11 111.591
C4 C5 H12 111.116 C4 C5 H13 111.116
C5 C4 H10 116.469 H6 C1 H7 116.995
H11 C5 H12 108.135 H11 C5 H13 108.135
H12 C5 H13 106.546

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