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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

HF/cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -1.1281 -1.5786 0.0000   -0.9662 -1.6825 0.0000
O2 -1.1133 -2.7674 0.0000   -2.0534 -2.1636 0.0000
C3 0.0827 -0.7378 0.0000   -0.7053 -0.2317 0.0000
C4 0.0000 0.5912 0.0000   0.5376 0.2459 0.0000
C5 1.1498 1.4979 0.0000   0.8838 1.6687 0.0000
C6 1.0344 2.8196 0.0000   2.1337 2.1137 0.0000
H7 -2.0828 -1.0237 0.0000   -0.0645 -2.3199 0.0000
H8 1.0332 -1.2576 0.0000   -1.5734 0.4164 0.0000
H9 -0.9809 1.0579 0.0000   1.3701 -0.4519 0.0000
H10 2.1325 1.0401 0.0000   0.0587 2.3719 0.0000
H11 0.0659 3.3063 0.0000   2.9792 1.4354 0.0000
H12 1.9053 3.4618 0.0000   2.3555 3.1727 0.0000
Atom - Atom Distances (Å)
  C1 O2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12
C1 1.1889 1.4741 2.4455 3.8279 4.9011 1.1042 2.1850 2.6406 4.1819 5.0287 5.8827
O2 1.1889 2.3557 3.5383 4.8284 5.9856 1.9951 2.6243 3.8276 5.0032 6.1871 6.9220
C3 1.4741 2.3557 1.3316 2.4773 3.6826 2.1843 1.0834 2.0871 2.7134 4.0441 4.5781
C4 2.4455 3.5383 1.3316 1.4642 2.4568 2.6355 2.1179 1.0863 2.1792 2.7159 3.4454
C5 3.8279 4.8284 2.4773 1.4642 1.3268 4.0997 2.7579 2.1756 1.0841 2.1083 2.1043
C6 4.9011 5.9856 3.6826 2.4568 1.3268 4.9486 4.0772 2.6768 2.0911 1.0839 1.0820
H7 1.1042 1.9951 2.1843 2.6355 4.0997 4.9486 3.1248 2.3553 4.6934 4.8338 6.0021
H8 2.1850 2.6243 1.0834 2.1179 2.7579 4.0772 3.1248 3.0689 2.5471 4.6653 4.7993
H9 2.6406 3.8276 2.0871 1.0863 2.1756 2.6768 2.3553 3.0689 3.1134 2.4801 3.7561
H10 4.1819 5.0032 2.7134 2.1792 1.0841 2.0911 4.6934 2.5471 3.1134 3.0670 2.4324
H11 5.0287 6.1871 4.0441 2.7159 2.1083 1.0839 4.8338 4.6653 2.4801 3.0670 1.8459
H12 5.8827 6.9220 4.5781 3.4454 2.1043 1.0820 6.0021 4.7993 3.7561 2.4324 1.8459
Maximum atom distance is 6.9220Å 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 121.217 O2 C1 C3 124.063
C3 C4 C5 124.698 C4 C5 C6 123.272
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H8 116.553 O2 C1 H7 120.877
C3 C1 H7 115.060 C3 C4 H9 119.006
C4 C3 H8 122.231 C4 C5 H10 116.763
C5 C4 H9 116.296 C5 C6 H11 121.664
C5 C6 H12 121.421 C6 C5 H10 119.966
H11 C6 H12 116.915

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