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Geometry for C5H8 (1,4-Pentadiene) 1A C2

1910171554
InChI=1S/C5H8/c1-3-5-4-2/h3-4H,1-2,5H2 INChIKey=QYZLKGVUSQXAMU-UHFFFAOYSA-N

CCD/6-31G**


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.6652   0.6240 0.2305 0.0000
C2 0.0000 1.2491 -0.1802   -0.1691 -0.0625 1.2491
C3 0.0000 -1.2491 -0.1802   -0.1691 -0.0625 -1.2491
C4 0.9697 2.1666 -0.1749   -0.5001 0.8490 2.1666
C5 -0.9697 -2.1666 -0.1749   0.1720 -0.9702 -2.1666
H6 -0.8797 -0.0081 1.3153   1.5386 -0.3694 -0.0081
H7 0.8797 0.0081 1.3153   0.9289 1.2810 0.0081
H8 -0.8533 1.3743 -0.8397   -0.4919 -1.0914 1.3743
H9 0.8533 -1.3743 -0.8397   -1.0833 0.5095 -1.3743
H10 0.9272 3.0429 -0.8070   -1.0782 0.5900 3.0429
H11 -0.9272 -3.0429 -0.8070   -0.4356 -1.1493 -3.0429
H12 1.8371 2.0705 0.4662   -0.1993 1.8848 2.0705
H13 -1.8371 -2.0705 0.4662   1.0740 -1.5617 -2.0705
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13
C1 1.5083 1.5083 2.5180 2.5180 1.0938 1.0938 2.2094 2.2094 3.5051 3.5051 2.7751 2.7751
C2 1.5083 2.4982 1.3350 3.5507 2.1426 2.1332 1.0857 2.8364 2.1142 4.4355 2.1136 3.8487
C3 1.5083 2.4982 3.5507 1.3350 2.1332 2.1426 2.8364 1.0857 4.4355 2.1142 3.8487 2.1136
C4 2.5180 1.3350 3.5507 4.7474 3.2202 2.6245 2.0960 3.6046 1.0813 5.5800 1.0829 5.1227
C5 2.5180 3.5507 1.3350 4.7474 2.6245 3.2202 3.6046 2.0960 5.5800 1.0813 5.1227 1.0829
H6 1.0938 2.1426 2.1332 3.2202 2.6245 1.7594 2.5603 3.0844 4.1324 3.7035 3.5245 2.4272
H7 1.0938 2.1332 2.1426 2.6245 3.2202 1.7594 3.0844 2.5603 3.7035 4.1324 2.4272 3.5245
H8 2.2094 1.0857 2.8364 2.0960 3.6046 2.5603 3.0844 3.2353 2.4404 4.4178 3.0706 3.8131
H9 2.2094 2.8364 1.0857 3.6046 2.0960 3.0844 2.5603 3.2353 4.4178 2.4404 3.8131 3.0706
H10 3.5051 2.1142 4.4355 1.0813 5.5800 4.1324 3.7035 2.4404 4.4178 6.3619 1.8424 5.9505
H11 3.5051 4.4355 2.1142 5.5800 1.0813 3.7035 4.1324 4.4178 2.4404 6.3619 5.9505 1.8424
H12 2.7751 2.1136 3.8487 1.0829 5.1227 3.5245 2.4272 3.0706 3.8131 1.8424 5.9505 5.5360
H13 2.7751 3.8487 2.1136 5.1227 1.0829 2.4272 3.5245 3.8131 3.0706 5.9505 1.8424 5.5360
Maximum atom distance is 6.3619Å between atoms H10 and H11.
picture of 1,4-Pentadiene
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C4 124.537 C1 C3 C5 124.537
C2 C1 C3 111.818
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 115.843 C1 C3 H9 115.843
C2 C1 H6 109.829 C2 C1 H7 109.087
C2 C4 H10 121.740 C2 C4 H12 121.547
C3 C1 H6 109.087 C3 C1 H7 109.829
C3 C5 H11 121.740 C3 C5 H13 121.547
C4 C2 H8 119.612 C5 C3 H9 119.612
H6 C1 H7 107.075 H10 C4 H12 116.713
H11 C5 H13 116.713

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