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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

MP4=FULL/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -1.1172 -1.5849 0.0000   -1.0109 -1.6547 0.0000
O2 -1.1023 -2.8154 0.0000   -2.1461 -2.1297 0.0000
C3 0.0904 -0.7459 0.0000   -0.7205 -0.2132 0.0000
C4 0.0000 0.6054 0.0000   0.5556 0.2404 0.0000
C5 1.1405 1.5107 0.0000   0.9336 1.6467 0.0000
C6 1.0166 2.8542 0.0000   2.2158 2.0665 0.0000
H7 -2.0820 -1.0229 0.0000   -0.1120 -2.3170 0.0000
H8 1.0529 -1.2617 0.0000   -1.5761 0.4653 0.0000
H9 -0.9933 1.0677 0.0000   1.3744 -0.4876 0.0000
H10 2.1338 1.0560 0.0000   0.1217 2.3777 0.0000
H11 0.0389 3.3371 0.0000   3.0472 1.3610 0.0000
H12 1.8852 3.5097 0.0000   2.4724 3.1240 0.0000
Atom - Atom Distances (Å)
  C1 O2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12
C1 1.2306 1.4704 2.4587 3.8315 4.9253 1.1165 2.1940 2.6555 4.1885 5.0559 5.9134
O2 1.2306 2.3886 3.5940 4.8730 6.0526 2.0428 2.6568 3.8846 5.0458 6.2574 6.9951
C3 1.4704 2.3886 1.3544 2.4890 3.7174 2.1900 1.0920 2.1127 2.7244 4.0833 4.6186
C4 2.4587 3.5940 1.3544 1.4562 2.4679 2.6432 2.1436 1.0956 2.1809 2.7319 3.4624
C5 3.8315 4.8730 2.4890 1.4562 1.3492 4.0993 2.7738 2.1793 1.0924 2.1329 2.1331
C6 4.9253 6.0526 3.7174 2.4679 1.3492 4.9632 4.1161 2.6891 2.1170 1.0904 1.0882
H7 1.1165 2.0428 2.1900 2.6432 4.0993 4.9632 3.1440 2.3571 4.7006 4.8485 6.0236
H8 2.1940 2.6568 1.0920 2.1436 2.7738 4.1161 3.1440 3.1005 2.5574 4.7093 4.8434
H9 2.6555 3.8846 2.1127 1.0956 2.1793 2.6891 2.3571 3.1005 3.1271 2.4931 3.7748
H10 4.1885 5.0458 2.7244 2.1809 1.0924 2.1170 4.7006 2.5574 3.1271 3.0971 2.4662
H11 5.0559 6.2574 4.0833 2.7319 2.1329 1.0904 4.8485 4.7093 2.4931 3.0971 1.8543
H12 5.9134 6.9951 4.6186 3.4624 2.1331 1.0882 6.0236 4.8434 3.7748 2.4662 1.8543
Maximum atom distance is 6.9951Å 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 120.960 O2 C1 C3 124.094
C3 C4 C5 124.612 C4 C5 C6 123.169
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H8 117.025 O2 C1 H7 120.911
C3 C1 H7 114.995 C3 C4 H9 118.786
C4 C3 H8 122.015 C4 C5 H10 116.960
C5 C4 H9 116.602 C5 C6 H11 121.555
C5 C6 H12 121.767 C6 C5 H10 119.870
H11 C6 H12 116.678

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