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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/cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -2.4111 1.3463 0.0000   2.7505 -0.2463 0.0000
C2 -1.4640 0.1520 0.0000   1.3988 0.4581 0.0000
C3 0.0000 0.5688 0.0000   0.2319 -0.5194 0.0000
C4 0.9881 -0.5801 0.0000   -1.1388 0.1269 0.0000
C5 2.4496 -0.1948 0.0000   -2.3161 -0.8208 0.0000
O6 0.6272 -1.7385 0.0000   -1.2815 1.3318 0.0000
H7 -3.4545 1.0321 0.0000   3.5752 0.4659 0.0000
H8 -2.2592 1.9746 0.8789   2.8680 -0.8820 0.8789
H9 -2.2592 1.9746 -0.8789   2.8680 -0.8820 -0.8789
H10 -1.6544 -0.4807 0.8675   1.3147 1.1134 0.8675
H11 -1.6544 -0.4807 -0.8675   1.3147 1.1134 -0.8675
H12 0.2208 1.1969 -0.8688   0.2864 -1.1829 -0.8688
H13 0.2208 1.1969 0.8688   0.2864 -1.1829 0.8688
H14 3.0805 -1.0793 0.0000   -3.2529 -0.2704 0.0000
H15 2.6833 0.4105 -0.8771   -2.2828 -1.4688 -0.8771
H16 2.6833 0.4105 0.8771   -2.2828 -1.4688 0.8771
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 O6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16
C1 1.5242 2.5333 3.9071 5.0991 4.3298 1.0897 1.0911 1.0911 2.1594 2.1594 2.7756 2.7756 6.0034 5.2533 5.2533
C2 1.5242 1.5222 2.5591 3.9289 2.8191 2.1764 2.1741 2.1741 1.0904 1.0904 2.1645 2.1645 4.7083 4.2469 4.2469
C3 2.5333 1.5222 1.5154 2.5658 2.3911 3.4855 2.8023 2.8023 2.1426 2.1426 1.0946 1.0946 3.4936 2.8274 2.8274
C4 3.9071 2.5591 1.5154 1.5114 1.2133 4.7261 4.2242 4.2242 2.7830 2.7830 2.1217 2.1217 2.1511 2.1504 2.1504
C5 5.0991 3.9289 2.5658 1.5114 2.3883 6.0302 5.2584 5.2584 4.2043 4.2043 2.7675 2.7675 1.0865 1.0910 1.0910
O6 4.3298 2.8191 2.3911 1.2133 2.3883 4.9333 4.7845 4.7845 2.7460 2.7460 3.0882 3.0882 2.5403 3.1008 3.1008
H7 1.0897 2.1764 3.4855 4.7261 6.0302 4.9333 1.7578 1.7578 2.5064 2.5064 3.7802 3.7802 6.8676 6.2312 6.2312
H8 1.0911 2.1741 2.8023 4.2242 5.2584 4.7845 1.7578 1.7579 2.5288 3.0732 3.1320 2.5991 6.2138 5.4734 5.1840
H9 1.0911 2.1741 2.8023 4.2242 5.2584 4.7845 1.7578 1.7579 3.0732 2.5288 2.5991 3.1320 6.2138 5.1840 5.4734
H10 2.1594 1.0904 2.1426 2.7830 4.2043 2.7460 2.5064 2.5288 3.0732 1.7349 3.0570 2.5161 4.8507 4.7595 4.4282
H11 2.1594 1.0904 2.1426 2.7830 4.2043 2.7460 2.5064 3.0732 2.5288 1.7349 2.5161 3.0570 4.8507 4.4282 4.7595
H12 2.7756 2.1645 1.0946 2.1217 2.7675 3.0882 3.7802 3.1320 2.5991 3.0570 2.5161 1.7375 3.7568 2.5850 3.1193
H13 2.7756 2.1645 1.0946 2.1217 2.7675 3.0882 3.7802 2.5991 3.1320 2.5161 3.0570 1.7375 3.7568 3.1193 2.5850
H14 6.0034 4.7083 3.4936 2.1511 1.0865 2.5403 6.8676 6.2138 6.2138 4.8507 4.8507 3.7568 3.7568 1.7738 1.7738
H15 5.2533 4.2469 2.8274 2.1504 1.0910 3.1008 6.2312 5.4734 5.1840 4.7595 4.4282 2.5850 3.1193 1.7738 1.7541
H16 5.2533 4.2469 2.8274 2.1504 1.0910 3.1008 6.2312 5.1840 5.4734 4.4282 4.7595 3.1193 2.5850 1.7738 1.7541
Maximum atom distance is 6.8676Å 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 112.523 C2 C3 C4 114.805
C3 C4 C5 115.924 C3 C4 O6 122.003
C5 C4 O6 122.073
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H10 110.253 C1 C2 H11 110.253
C2 C1 H7 111.659 C2 C1 H8 111.392
C2 C1 H9 111.392 C2 C3 H12 110.556
C2 C3 H13 110.556 C3 C2 H10 109.072
C3 C2 H11 109.072 C4 C3 H12 107.673
C4 C3 H13 107.673 C4 C5 H14 110.729
C4 C5 H15 110.401 C4 C5 H16 110.401
H7 C1 H8 107.417 H7 C1 H9 107.417
H8 C1 H9 107.331 H10 C2 H11 105.412
H12 C3 H13 105.068 H14 C5 H15 109.103
H14 C5 H16 109.103 H15 C5 H16 107.014

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