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Geometry for C5H10O (2-Pentanone) 1A' CS

1910171554
InChI=1S/C5H10O/c1-3-4-5(2)6/h3-4H2,1-2H3 INChIKey=XNLICIUVMPYHGG-UHFFFAOYSA-N

B2PLYP/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -2.4289 1.3275 0.0000   2.7591 -0.2226 0.0000
C2 -1.4606 0.1447 0.0000   1.3928 0.4630 0.0000
C3 0.0000 0.5872 0.0000   0.2393 -0.5362 0.0000
C4 0.9921 -0.5668 0.0000   -1.1370 0.1134 0.0000
C5 2.4637 -0.1965 0.0000   -2.3300 -0.8244 0.0000
O6 0.6261 -1.7316 0.0000   -1.2773 1.3262 0.0000
H7 -3.4679 0.9862 0.0000   3.5688 0.5124 0.0000
H8 -2.2859 1.9582 0.8835   2.8854 -0.8569 0.8835
H9 -2.2859 1.9582 -0.8835   2.8854 -0.8569 -0.8835
H10 -1.6399 -0.4905 0.8726   1.2978 1.1161 0.8726
H11 -1.6399 -0.4905 -0.8726   1.2978 1.1161 -0.8726
H12 0.2156 1.2207 -0.8720   0.3005 -1.2026 -0.8720
H13 0.2156 1.2207 0.8720   0.3005 -1.2026 0.8720
H14 3.0701 -1.1023 0.0000   -3.2528 -0.2442 0.0000
H15 2.7059 0.4076 -0.8804   -2.3050 -1.4748 -0.8804
H16 2.7059 0.4076 0.8804   -2.3050 -1.4748 0.8804
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 O6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16
C1 1.5286 2.5392 3.9105 5.1245 4.3233 1.0936 1.0949 1.0949 2.1654 2.1654 2.7867 2.7867 6.0119 5.2903 5.2903
C2 1.5286 1.5262 2.5539 3.9392 2.8062 2.1765 2.1795 2.1795 1.0941 1.0941 2.1744 2.1744 4.6992 4.2666 4.2666
C3 2.5392 1.5262 1.5219 2.5854 2.4018 3.4908 2.8081 2.8081 2.1476 2.1476 1.0992 1.0992 3.5043 2.8512 2.8512
C4 3.9105 2.5539 1.5219 1.5175 1.2209 4.7227 4.2310 4.2310 2.7740 2.7740 2.1350 2.1350 2.1458 2.1591 2.1591
C5 5.1245 3.9392 2.5854 1.5175 2.3945 6.0484 5.2898 5.2898 4.2057 4.2057 2.7969 2.7969 1.0900 1.0949 1.0949
O6 4.3233 2.8062 2.4018 1.2209 2.3945 4.9139 4.7827 4.7827 2.7270 2.7270 3.1055 3.1055 2.5237 3.1108 3.1108
H7 1.0936 2.1765 3.4908 4.7227 6.0484 4.9139 1.7670 1.7670 2.5067 2.5067 3.7926 3.7926 6.8634 6.2630 6.2630
H8 1.0949 2.1795 2.8081 4.2310 5.2898 4.7827 1.7670 1.7669 2.5325 3.0817 3.1437 2.6080 6.2317 5.5167 5.2271
H9 1.0949 2.1795 2.8081 4.2310 5.2898 4.7827 1.7670 1.7669 3.0817 2.5325 2.6080 3.1437 6.2317 5.2271 5.5167
H10 2.1654 1.0941 2.1476 2.7740 4.2057 2.7270 2.5067 2.5325 3.0817 1.7452 3.0683 2.5241 4.8291 4.7714 4.4377
H11 2.1654 1.0941 2.1476 2.7740 4.2057 2.7270 2.5067 3.0817 2.5325 1.7452 2.5241 3.0683 4.8291 4.4377 4.7714
H12 2.7867 2.1744 1.0992 2.1350 2.7969 3.1055 3.7926 3.1437 2.6080 3.0683 2.5241 1.7440 3.7821 2.6196 3.1517
H13 2.7867 2.1744 1.0992 2.1350 2.7969 3.1055 3.7926 2.6080 3.1437 2.5241 3.0683 1.7440 3.7821 3.1517 2.6196
H14 6.0119 4.6992 3.5043 2.1458 1.0900 2.5237 6.8634 6.2317 6.2317 4.8291 4.8291 3.7821 3.7821 1.7854 1.7854
H15 5.2903 4.2666 2.8512 2.1591 1.0949 3.1108 6.2630 5.5167 5.2271 4.7714 4.4377 2.6196 3.1517 1.7854 1.7609
H16 5.2903 4.2666 2.8512 2.1591 1.0949 3.1108 6.2630 5.2271 5.5167 4.4377 4.7714 3.1517 2.6196 1.7854 1.7609
Maximum atom distance is 6.8634Å between atoms H7 and H14.
picture of 2-Pentanone
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C3 112.453 C2 C3 C4 113.833
C3 C4 C5 116.563 C3 C4 O6 121.865
C5 C4 O6 121.572
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H10 110.205 C1 C2 H11 110.205
C2 C1 H7 111.122 C2 C1 H8 111.282
C2 C1 H9 111.282 C2 C3 H12 110.784
C2 C3 H13 110.784 C3 C2 H10 108.977
C3 C2 H11 108.977 C4 C3 H12 108.007
C4 C3 H13 108.007 C4 C5 H14 109.671
C4 C5 H15 110.433 C4 C5 H16 110.433
H7 C1 H8 107.692 H7 C1 H9 107.692
H8 C1 H9 107.590 H10 C2 H11 105.795
H12 C3 H13 104.995 H14 C5 H15 109.603
H14 C5 H16 109.603 H15 C5 H16 107.056

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