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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

TPSSh/6-31G(2df,p)


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -1.0837 -1.5989 0.0000   -1.0446 -1.6247 0.0000
O2 -1.0642 -2.8144 0.0000   -2.1701 -2.0843 0.0000
C3 0.1072 -0.7467 0.0000   -0.7288 -0.1948 0.0000
C4 0.0000 0.5991 0.0000   0.5510 0.2354 0.0000
C5 1.1117 1.5250 0.0000   0.9656 1.6214 0.0000
C6 0.9624 2.8586 0.0000   2.2507 2.0080 0.0000
H7 -2.0472 -1.0380 0.0000   -0.1503 -2.2904 0.0000
H8 1.0725 -1.2466 0.0000   -1.5677 0.4966 0.0000
H9 -0.9990 1.0380 0.0000   1.3470 -0.5109 0.0000
H10 2.1101 1.0921 0.0000   0.1754 2.3694 0.0000
H11 -0.0224 3.3174 0.0000   3.0595 1.2827 0.0000
H12 1.8135 3.5305 0.0000   2.5342 3.0547 0.0000
Atom - Atom Distances (Å)
  C1 O2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12
C1 1.2157 1.4643 2.4507 3.8182 4.9046 1.1149 2.1848 2.6383 4.1763 5.0296 5.8911
O2 1.2157 2.3764 3.5756 4.8544 6.0241 2.0303 2.6502 3.8530 5.0336 6.2197 6.9670
C3 1.4643 2.3764 1.3501 2.4839 3.7053 2.1740 1.0871 2.0997 2.7190 4.0662 4.6051
C4 2.4507 3.5756 1.3501 1.4467 2.4558 2.6213 2.1347 1.0911 2.1669 2.7184 3.4470
C5 3.8182 4.8544 2.4839 1.4467 1.3419 4.0679 2.7718 2.1662 1.0881 2.1211 2.1248
C6 4.9046 6.0241 3.7053 2.4558 1.3419 4.9235 4.1066 2.6761 2.1065 1.0864 1.0844
H7 1.1149 2.0303 2.1740 2.6213 4.0679 4.9235 3.1267 2.3256 4.6712 4.8031 5.9813
H8 2.1848 2.6502 1.0871 2.1347 2.7718 4.1066 3.1267 3.0839 2.5585 4.6935 4.8342
H9 2.6383 3.8530 2.0997 1.0911 2.1662 2.6761 2.3256 3.0839 3.1095 2.4798 3.7581
H10 4.1763 5.0336 2.7190 2.1669 1.0881 2.1065 4.6712 2.5585 3.1095 3.0821 2.4564
H11 5.0296 6.2197 4.0662 2.7184 2.1211 1.0864 4.8031 4.6935 2.4798 3.0821 1.8482
H12 5.8911 6.9670 4.6051 3.4470 2.1248 1.0844 5.9813 4.8342 3.7581 2.4564 1.8482
Maximum atom distance is 6.9670Å 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 121.036 O2 C1 C3 124.669
C3 C4 C5 125.234 C4 C5 C6 123.398
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H8 117.037 O2 C1 H7 121.125
C3 C1 H7 114.206 C3 C4 H9 118.267
C4 C3 H8 121.927 C4 C5 H10 116.772
C5 C4 H9 116.498 C5 C6 H11 121.372
C5 C6 H12 121.903 C6 C5 H10 119.830
H11 C6 H12 116.725

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