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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

B2PLYP/STO-3G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -1.1641 -1.6036 0.0000   -1.0165 -1.7010 0.0000
O2 -1.1541 -2.8640 0.0000   -2.1793 -2.1875 0.0000
C3 0.0773 -0.7320 0.0000   -0.7034 -0.2169 0.0000
C4 0.0000 0.6214 0.0000   0.5713 0.2444 0.0000
C5 1.1787 1.5286 0.0000   0.9418 1.6849 0.0000
C6 1.0823 2.8727 0.0000   2.2155 2.1250 0.0000
H7 -2.1190 -1.0097 0.0000   -0.0949 -2.3454 0.0000
H8 1.0505 -1.2426 0.0000   -1.5556 0.4771 0.0000
H9 -0.9904 1.1025 0.0000   1.4032 -0.4770 0.0000
H10 2.1660 1.0456 0.0000   0.1094 2.4027 0.0000
H11 0.1097 3.3788 0.0000   3.0634 1.4298 0.0000
H12 1.9704 3.5148 0.0000   2.4566 3.1940 0.0000
Atom - Atom Distances (Å)
  C1 O2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12
C1 1.2605 1.5167 2.5111 3.9114 5.0084 1.1245 2.2438 2.7117 4.2553 5.1426 6.0019
O2 1.2605 2.4620 3.6715 4.9736 6.1572 2.0903 2.7366 3.9699 5.1291 6.3694 7.1029
C3 1.5167 2.4620 1.3557 2.5147 3.7423 2.2138 1.0990 2.1226 2.7428 4.1110 4.6497
C4 2.5111 3.6715 1.3557 1.4874 2.4980 2.6741 2.1396 1.1011 2.2071 2.7596 3.5006
C5 3.9114 4.9736 2.5147 1.4874 1.3476 4.1615 2.7741 2.2106 1.0991 2.1369 2.1382
C6 5.0084 6.1572 3.7423 2.4980 1.3476 5.0321 4.1154 2.7258 2.1244 1.0965 1.0958
H7 1.1245 2.0903 2.2138 2.6741 4.1615 5.0321 3.1781 2.3949 4.7525 4.9220 6.0987
H8 2.2438 2.7366 1.0990 2.1396 2.7741 4.1154 3.1781 3.1088 2.5456 4.7162 4.8455
H9 2.7117 3.9699 2.1226 1.1011 2.2106 2.7258 2.3949 3.1088 3.1569 2.5282 3.8191
H10 4.2553 5.1291 2.7428 2.2071 1.0991 2.1244 4.7525 2.5456 3.1569 3.1101 2.4770
H11 5.1426 6.3694 4.1110 2.7596 2.1369 1.0965 4.9220 4.7162 2.5282 3.1101 1.8657
H12 6.0019 7.1029 4.6497 3.5006 2.1382 1.0958 6.0987 4.8455 3.8191 2.4770 1.8657
Maximum atom distance is 7.1029Å 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 121.806 O2 C1 C3 124.618
C3 C4 C5 124.315 C4 C5 C6 123.481
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H8 117.248 O2 C1 H7 122.331
C3 C1 H7 113.051 C3 C4 H9 119.175
C4 C3 H8 120.947 C4 C5 H10 116.350
C5 C4 H9 116.511 C5 C6 H11 121.589
C5 C6 H12 121.767 C6 C5 H10 120.169
H11 C6 H12 116.644

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