return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

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

MP3/6-31+G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -1.1244 -1.5778 0.0000   -0.9780 -1.6725 0.0000
O2 -1.1108 -2.7949 0.0000   -2.0937 -2.1591 0.0000
C3 0.0877 -0.7436 0.0000   -0.7142 -0.2249 0.0000
C4 0.0000 0.6010 0.0000   0.5482 0.2464 0.0000
C5 1.1486 1.5025 0.0000   0.8994 1.6636 0.0000
C6 1.0266 2.8399 0.0000   2.1693 2.1008 0.0000
H7 -2.0808 -1.0289 0.0000   -0.0853 -2.3197 0.0000
H8 1.0393 -1.2592 0.0000   -1.5746 0.4316 0.0000
H9 -0.9824 1.0640 0.0000   1.3733 -0.4597 0.0000
H10 2.1318 1.0477 0.0000   0.0815 2.3740 0.0000
H11 0.0562 3.3176 0.0000   3.0029 1.4116 0.0000
H12 1.8917 3.4856 0.0000   2.4035 3.1545 0.0000
Atom - Atom Distances (Å)
  C1 O2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12
C1 1.2172 1.4714 2.4519 3.8281 4.9135 1.1026 2.1871 2.6456 4.1829 5.0358 5.8936
O2 1.2172 2.3758 3.5730 4.8551 6.0266 2.0148 2.6422 3.8611 5.0280 6.2229 6.9613
C3 1.4714 2.3758 1.3475 2.4840 3.7045 2.1871 1.0823 2.1006 2.7180 4.0614 4.5978
C4 2.4519 3.5730 1.3475 1.4601 2.4630 2.6432 2.1308 1.0860 2.1781 2.7172 3.4495
C5 3.8281 4.8551 2.4840 1.4601 1.3430 4.1032 2.7638 2.1756 1.0833 2.1185 2.1178
C6 4.9135 6.0266 3.7045 2.4630 1.3430 4.9622 4.0991 2.6814 2.1055 1.0816 1.0794
H7 1.1026 2.0148 2.1871 2.6432 4.1032 4.9622 3.1285 2.3637 4.6966 4.8435 6.0134
H8 2.1871 2.6422 1.0823 2.1308 2.7638 4.0991 3.1285 3.0797 2.5525 4.6812 4.8207
H9 2.6456 3.8611 2.1006 1.0860 2.1756 2.6814 2.3637 3.0797 3.1143 2.4814 3.7582
H10 4.1829 5.0280 2.7180 2.1781 1.0833 2.1055 4.6966 2.5525 3.1143 3.0758 2.4496
H11 5.0358 6.2229 4.0614 2.7172 2.1185 1.0816 4.8435 4.6812 2.4814 3.0758 1.8431
H12 5.8936 6.9613 4.5978 3.4495 2.1178 1.0794 6.0134 4.8207 3.7582 2.4496 1.8431
Maximum atom distance is 6.9613Å 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 120.804 O2 C1 C3 123.894
C3 C4 C5 124.395 C4 C5 C6 122.917
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H8 117.016 O2 C1 H7 120.494
C3 C1 H7 115.612 C3 C4 H9 118.965
C4 C3 H8 122.179 C4 C5 H10 117.055
C5 C4 H9 116.640 C5 C6 H11 121.420
C5 C6 H12 121.530 C6 C5 H10 120.028
H11 C6 H12 117.051

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