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Geometry for C5H10O (Pentanal) 1A' C1

1910171554
InChI=1S/C5H10O/c1-2-3-4-5-6/h5H,2-4H2,1H3 INChIKey=HGBOYTHUEUWSSQ-UHFFFAOYSA-N

MP2=FULL/6-311G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.8130 -2.0592 0.0000   -1.4320 1.6884 0.0000
C2 -0.3737 -1.1296 0.0000   -1.1723 0.2035 0.0000
C3 0.0000 0.3447 0.0000   0.3039 -0.1626 0.0000
C4 -1.2201 1.2605 0.0000   0.5356 -1.6705 0.0000
C5 -0.8387 2.7377 0.0000   2.0180 -2.0313 0.0000
O6 1.9709 -1.6951 0.0000   -0.5646 2.5376 0.0000
H7 0.5710 -3.1439 0.0000   -2.5024 1.9870 0.0000
H8 -0.9922 -1.3832 0.8725   -1.6877 -0.2221 0.8725
H9 -0.9922 -1.3832 -0.8725   -1.6877 -0.2221 -0.8725
H10 0.6252 0.5571 -0.8736   0.7862 0.2883 -0.8736
H11 0.6252 0.5571 0.8736   0.7862 0.2883 0.8736
H12 -1.8391 1.0399 0.8777   0.0490 -2.1122 0.8777
H13 -1.8391 1.0399 -0.8777   0.0490 -2.1122 -0.8777
H14 -1.7222 3.3806 0.0000   2.1680 -3.1136 0.0000
H15 -0.2436 2.9862 -0.8827   2.5179 -1.6238 -0.8827
H16 -0.2436 2.9862 0.8827   2.5179 -1.6238 0.8827
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 O6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16
C1 1.5075 2.5377 3.8928 5.0733 1.2138 1.1113 2.1158 2.1158 2.7648 2.7648 4.1723 4.1723 6.0016 5.2299 5.2299
C2 1.5075 1.5209 2.5355 3.8952 2.4118 2.2249 1.0991 1.0991 2.1462 2.1462 2.7612 2.7612 4.7075 4.2114 4.2114
C3 2.5377 1.5209 1.5255 2.5358 2.8364 3.5350 2.1751 2.1751 1.0951 1.0951 2.1531 2.1531 3.4904 2.7958 2.7958
C4 3.8928 2.5355 1.5255 1.5257 4.3495 4.7547 2.7933 2.7933 2.1594 2.1594 1.0965 1.0965 2.1788 2.1705 2.1705
C5 5.0733 3.8952 2.5358 1.5257 5.2482 6.0482 4.2151 4.2151 2.7679 2.7679 2.1573 2.1573 1.0926 1.0932 1.0932
O6 1.2138 2.4118 2.8364 4.3495 5.2482 2.0146 3.1045 3.1045 2.7653 2.7653 4.7714 4.7714 6.2771 5.2534 5.2534
H7 1.1113 2.2249 3.5350 4.7547 6.0482 2.0146 2.5109 2.5109 3.8031 3.8031 4.9074 4.9074 6.9158 6.2467 6.2467
H8 2.1158 1.0991 2.1751 2.7933 4.2151 3.1045 2.5109 1.7449 3.0708 2.5260 2.5668 3.1067 4.8978 4.7679 4.4331
H9 2.1158 1.0991 2.1751 2.7933 4.2151 3.1045 2.5109 1.7449 2.5260 3.0708 3.1067 2.5668 4.8978 4.4331 4.7679
H10 2.7648 2.1462 1.0951 2.1594 2.7679 2.7653 3.8031 3.0708 2.5260 1.7472 3.0615 2.5111 3.7743 2.5798 3.1209
H11 2.7648 2.1462 1.0951 2.1594 2.7679 2.7653 3.8031 2.5260 3.0708 1.7472 2.5111 3.0615 3.7743 3.1209 2.5798
H12 4.1723 2.7612 2.1531 1.0965 2.1573 4.7714 4.9074 2.5668 3.1067 3.0615 2.5111 1.7554 2.5026 3.0713 2.5168
H13 4.1723 2.7612 2.1531 1.0965 2.1573 4.7714 4.9074 3.1067 2.5668 2.5111 3.0615 1.7554 2.5026 2.5168 3.0713
H14 6.0016 4.7075 3.4904 2.1788 1.0926 6.2771 6.9158 4.8978 4.8978 3.7743 3.7743 2.5026 2.5026 1.7666 1.7666
H15 5.2299 4.2114 2.7958 2.1705 1.0932 5.2534 6.2467 4.7679 4.4331 2.5798 3.1209 3.0713 2.5168 1.7666 1.7655
H16 5.2299 4.2114 2.7958 2.1705 1.0932 5.2534 6.2467 4.4331 4.7679 3.1209 2.5798 2.5168 3.0713 1.7666 1.7655
Maximum atom distance is 6.9158Å between atoms H7 and H14.
picture of Pentanal
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C3 113.852 C2 C1 O6 124.468
C2 C3 C4 112.669 C3 C4 C5 112.417
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 107.496 C1 C2 H9 107.496
C2 C1 H7 115.503 C2 C3 H10 109.168
C2 C3 H11 109.168 C3 C2 H8 111.220
C3 C2 H9 111.220 C3 C4 H12 109.313
C3 C4 H13 109.313 C4 C3 H10 109.883
C4 C3 H11 109.883 C4 C5 H14 111.566
C4 C5 H15 110.865 C4 C5 H16 110.865
C5 C4 H12 109.632 C5 C4 H13 109.632
O6 C1 H7 120.029 H8 C2 H9 105.085
H10 C3 H11 105.835 H12 C4 H13 106.350
H14 C5 H15 107.843 H14 C5 H16 107.843
H15 C5 H16 107.700

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