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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

wB97X-D/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -1.1039 -1.5864 0.0000   -1.0122 -1.6465 0.0000
O2 -1.0901 -2.7978 0.0000   -2.1280 -2.1184 0.0000
C3 0.0986 -0.7423 0.0000   -0.7198 -0.2066 0.0000
C4 0.0000 0.5966 0.0000   0.5467 0.2387 0.0000
C5 1.1317 1.5122 0.0000   0.9331 1.6422 0.0000
C6 0.9947 2.8413 0.0000   2.2060 2.0484 0.0000
H7 -2.0660 -1.0267 0.0000   -0.1143 -2.3042 0.0000
H8 1.0600 -1.2506 0.0000   -1.5702 0.4711 0.0000
H9 -0.9924 1.0510 0.0000   1.3603 -0.4890 0.0000
H10 2.1244 1.0660 0.0000   0.1270 2.3734 0.0000
H11 0.0140 3.3110 0.0000   3.0288 1.3376 0.0000
H12 1.8545 3.5034 0.0000   2.4688 3.1013 0.0000
Atom - Atom Distances (Å)
  C1 O2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12
C1 1.2115 1.4692 2.4462 3.8209 4.8999 1.1130 2.1898 2.6398 4.1782 5.0234 5.8872
O2 1.2115 2.3745 3.5651 4.8490 6.0121 2.0222 2.6489 3.8501 5.0261 6.2078 6.9553
C3 1.4692 2.3745 1.3425 2.4799 3.6939 2.1832 1.0875 2.0992 2.7154 4.0542 4.5945
C4 2.4462 3.5651 1.3425 1.4557 2.4553 2.6274 2.1297 1.0915 2.1756 2.7145 3.4480
C5 3.8209 4.8490 2.4799 1.4557 1.3361 4.0830 2.7637 2.1736 1.0884 2.1177 2.1184
C6 4.8999 6.0121 3.6939 2.4553 1.3361 4.9325 4.0924 2.6747 2.1042 1.0874 1.0852
H7 1.1130 2.0222 2.1832 2.6274 4.0830 4.9325 3.1340 2.3387 4.6838 4.8106 5.9910
H8 2.1898 2.6489 1.0875 2.1297 2.7637 4.0924 3.1340 3.0838 2.5494 4.6800 4.8199
H9 2.6398 3.8501 2.0992 1.0915 2.1736 2.6747 2.3387 3.0838 3.1168 2.4740 3.7576
H10 4.1782 5.0261 2.7154 2.1756 1.0884 2.1042 4.6838 2.5494 3.1168 3.0812 2.4523
H11 5.0234 6.2078 4.0542 2.7145 2.1177 1.0874 4.8106 4.6800 2.4740 3.0812 1.8505
H12 5.8872 6.9553 4.5945 3.4480 2.1184 1.0852 5.9910 4.8199 3.7576 2.4523 1.8505
Maximum atom distance is 6.9553Å 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 120.853 O2 C1 C3 124.411
C3 C4 C5 124.763 C4 C5 C6 123.093
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H8 117.069 O2 C1 H7 120.846
C3 C1 H7 114.743 C3 C4 H9 118.817
C4 C3 H8 122.078 C4 C5 H10 116.819
C5 C4 H9 116.420 C5 C6 H11 121.476
C5 C6 H12 121.717 C6 C5 H10 120.088
H11 C6 H12 116.807

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