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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

QCISD/6-31G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -1.1214 -1.5835 0.0000   -0.9891 -1.6693 0.0000
O2 -1.1059 -2.8053 0.0000   -2.1113 -2.1530 0.0000
C3 0.0898 -0.7428 0.0000   -0.7149 -0.2206 0.0000
C4 0.0000 0.6018 0.0000   0.5496 0.2452 0.0000
C5 1.1455 1.5090 0.0000   0.9113 1.6610 0.0000
C6 1.0201 2.8464 0.0000   2.1837 2.0914 0.0000
H7 -2.0776 -1.0261 0.0000   -0.0905 -2.3154 0.0000
H8 1.0444 -1.2559 0.0000   -1.5725 0.4420 0.0000
H9 -0.9854 1.0624 0.0000   1.3717 -0.4669 0.0000
H10 2.1312 1.0560 0.0000   0.0960 2.3766 0.0000
H11 0.0474 3.3228 0.0000   3.0151 1.3972 0.0000
H12 1.8831 3.4975 0.0000   2.4267 3.1448 0.0000
Atom - Atom Distances (Å)
  C1 O2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12
C1 1.2220 1.4744 2.4562 3.8344 4.9204 1.1067 2.1905 2.6494 4.1889 5.0436 5.9028
O2 1.2220 2.3841 3.5821 4.8665 6.0384 2.0273 2.6504 3.8696 5.0388 6.2357 6.9756
C3 1.4744 2.3841 1.3476 2.4870 3.7078 2.1859 1.0837 2.1012 2.7209 4.0658 4.6039
C4 2.4562 3.5821 1.3476 1.4613 2.4656 2.6394 2.1312 1.0877 2.1791 2.7214 3.4541
C5 3.8344 4.8665 2.4870 1.4613 1.3433 4.1006 2.7668 2.1771 1.0849 2.1203 2.1209
C6 4.9204 6.0384 3.7078 2.4656 1.3433 4.9591 4.1024 2.6841 2.1072 1.0831 1.0810
H7 1.1067 2.0273 2.1859 2.6394 4.1006 4.9591 3.1304 2.3569 4.6957 4.8403 6.0125
H8 2.1905 2.6504 1.0837 2.1312 2.7668 4.1024 3.1304 3.0813 2.5547 4.6860 4.8268
H9 2.6494 3.8696 2.1012 1.0877 2.1771 2.6841 2.3569 3.0813 3.1166 2.4851 3.7626
H10 4.1889 5.0388 2.7209 2.1791 1.0849 2.1072 4.6957 2.5547 3.1166 3.0791 2.4540
H11 5.0436 6.2357 4.0658 2.7214 2.1203 1.0831 4.8403 4.6860 2.4851 3.0791 1.8440
H12 5.9028 6.9756 4.6039 3.4541 2.1209 1.0810 6.0125 4.8268 3.7626 2.4540 1.8440
Maximum atom distance is 6.9756Å 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 120.939 O2 C1 C3 124.032
C3 C4 C5 124.557 C4 C5 C6 123.024
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H8 116.979 O2 C1 H7 120.967
C3 C1 H7 115.000 C3 C4 H9 118.879
C4 C3 H8 122.082 C4 C5 H10 116.939
C5 C4 H9 116.564 C5 C6 H11 121.449
C5 C6 H12 121.677 C6 C5 H10 120.037
H11 C6 H12 116.874

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