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Geometry for C5H6O (Pentadienal) 1A' CS

1910171554
InChI=1S/C5H6O/c1-2-3-4-5-6/h2-5H,1H2/b4-3+ INChIKey=PPXGQLMPUIVFRE-ONEGZZNKSA-N

HF/aug-cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -1.1223 -1.5722 0.0000   -0.9652 -1.6732 0.0000
O2 -1.1105 -2.7579 0.0000   -2.0490 -2.1542 0.0000
C3 0.0858 -0.7339 0.0000   -0.7034 -0.2263 0.0000
C4 0.0000 0.5885 0.0000   0.5355 0.2440 0.0000
C5 1.1458 1.4938 0.0000   0.8841 1.6621 0.0000
C6 1.0277 2.8085 0.0000   2.1294 2.0999 0.0000
H7 -2.0703 -1.0244 0.0000   -0.0736 -2.3087 0.0000
H8 1.0297 -1.2467 0.0000   -1.5615 0.4200 0.0000
H9 -0.9737 1.0486 0.0000   1.3580 -0.4512 0.0000
H10 2.1211 1.0418 0.0000   0.0684 2.3621 0.0000
H11 0.0662 3.2881 0.0000   2.9646 1.4238 0.0000
H12 1.8891 3.4478 0.0000   2.3540 3.1488 0.0000
Atom - Atom Distances (Å)
  C1 O2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12
C1 1.1858 1.4704 2.4347 3.8137 4.8799 1.0949 2.1765 2.6250 4.1656 5.0035 5.8540
O2 1.1858 2.3512 3.5258 4.8133 5.9630 1.9815 2.6200 3.8090 4.9881 6.1595 6.8927
C3 1.4704 2.3512 1.3251 2.4670 3.6655 2.1756 1.0743 2.0736 2.7010 4.0220 4.5540
C4 2.4347 3.5258 1.3251 1.4603 2.4464 2.6244 2.1043 1.0770 2.1690 2.7005 3.4271
C5 3.8137 4.8133 2.4670 1.4603 1.3200 4.0846 2.7429 2.1657 1.0750 2.0941 2.0907
C6 4.8799 5.9630 3.6655 2.4464 1.3200 4.9284 4.0552 2.6652 2.0777 1.0745 1.0727
H7 1.0949 1.9815 2.1756 2.6244 4.0846 4.9284 3.1080 2.3451 4.6730 4.8127 5.9730
H8 2.1765 2.6200 1.0743 2.1043 2.7429 4.0552 3.1080 3.0467 2.5354 4.6361 4.7726
H9 2.6250 3.8090 2.0736 1.0770 2.1657 2.6652 2.3451 3.0467 3.0948 2.4692 3.7353
H10 4.1656 4.9881 2.7010 2.1690 1.0750 2.0777 4.6730 2.5354 3.0948 3.0444 2.4172
H11 5.0035 6.1595 4.0220 2.7005 2.0941 1.0745 4.8127 4.6361 2.4692 3.0444 1.8299
H12 5.8540 6.8927 4.5540 3.4271 2.0907 1.0727 5.9730 4.7726 3.7353 2.4172 1.8299
Maximum atom distance is 6.8927Å between atoms O2 and H12.
picture of Pentadienal
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 C4 121.047 O2 C1 C3 124.192
C3 C4 C5 124.602 C4 C5 C6 123.185
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H8 116.726 O2 C1 H7 120.589
C3 C1 H7 115.219 C3 C4 H9 119.005
C4 C3 H8 122.227 C4 C5 H10 116.822
C5 C4 H9 116.393 C5 C6 H11 121.637
C5 C6 H12 121.454 C6 C5 H10 119.993
H11 C6 H12 116.908

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