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Geometry for C5H8 (2,3-Pentadiene) 1A C1

1910171554
InChI=1S/C5H8/c1-3-5-4-2/h3-4H,1-2H3 INChIKey=PODAMDNJNMAKAZ-UHFFFAOYSA-N

B3LYP/cc-pVDZ


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.4135   0.3953 -0.1215 0.0000
C2 0.0000 1.3137 0.4116   0.3934 -0.1209 1.3137
C3 0.0000 -1.3137 0.4116   0.3934 -0.1209 -1.3137
C4 -0.8745 2.1828 -0.4595   -0.6961 -0.7009 2.1828
C5 0.8745 -2.1828 -0.4595   -0.1822 0.9709 -2.1828
H6 0.6845 1.8331 1.0967   1.2494 0.3321 1.8331
H7 -0.6845 -1.8331 1.0967   0.8471 -0.9766 -1.8331
H8 -1.5148 2.8382 0.1567   -0.2953 -1.4940 2.8382
H9 -0.2615 2.8439 -1.0971   -1.1255 0.0724 2.8439
H10 -1.5228 1.5780 -1.1099   -1.5083 -1.1294 1.5780
H11 1.5148 -2.8382 0.1567   0.5949 1.4019 -2.8382
H12 0.2615 -2.8439 -1.0971   -0.9718 0.5723 -2.8439
H13 1.5228 -1.5780 -1.1099   -0.6134 1.7817 -1.5780
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13
C1 1.3137 1.3137 2.5083 2.5083 2.0726 2.0726 3.2274 3.2308 2.6702 3.2274 3.2308 2.6702
C2 1.3137 2.6274 1.5096 3.7080 1.0990 3.2925 2.1642 2.1647 2.1688 4.4270 4.4306 3.6050
C3 1.3137 2.6274 3.7080 1.5096 3.2925 1.0990 4.4270 4.4306 3.6050 2.1642 2.1647 2.1688
C4 2.5083 1.5096 3.7080 4.7029 2.2303 4.3111 1.1042 1.1042 1.0996 5.5945 5.1927 4.5070
C5 2.5083 3.7080 1.5096 4.7029 4.3111 2.2303 5.5945 5.1927 4.5070 1.1042 1.1042 1.0996
H6 2.0726 1.0990 3.2925 2.2303 4.3111 3.9136 2.5944 2.5940 3.1315 4.8368 5.1832 4.1482
H7 2.0726 3.2925 1.0990 4.3111 2.2303 3.9136 4.8368 5.1832 4.1482 2.5944 2.5940 3.1315
H8 3.2274 2.1642 4.4270 1.1042 5.5945 2.5944 4.8368 1.7728 1.7868 6.4343 6.0839 5.5076
H9 3.2308 2.1647 4.4306 1.1042 5.1927 2.5940 5.1832 1.7728 1.7870 6.0839 5.7117 4.7683
H10 2.6702 2.1688 3.6050 1.0996 4.5070 3.1315 4.1482 1.7868 1.7870 5.5076 4.7683 4.3859
H11 3.2274 4.4270 2.1642 5.5945 1.1042 4.8368 2.5944 6.4343 6.0839 5.5076 1.7728 1.7868
H12 3.2308 4.4306 2.1647 5.1927 1.1042 5.1832 2.5940 6.0839 5.7117 4.7683 1.7728 1.7870
H13 2.6702 3.6050 2.1688 4.5070 1.0996 4.1482 3.1315 5.5076 4.7683 4.3859 1.7868 1.7870
Maximum atom distance is 6.4343Å between atoms H8 and H11.
picture of 2,3-Pentadiene
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C4 125.209 C1 C3 C5 125.209
C2 C1 C3 179.832
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H6 118.148 C1 C3 H7 118.148
C2 C4 H8 110.833 C2 C4 H9 110.874
C2 C4 H10 111.482 C3 C5 H11 110.833
C3 C5 H12 110.874 C3 C5 H13 111.482
C4 C2 H6 116.643 C5 C3 H7 116.643
H8 C4 H9 106.783 H8 C4 H10 108.340
H9 C4 H10 108.363 H11 C5 H12 106.783
H11 C5 H13 108.340 H12 C5 H13 108.363

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