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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

B3LYP/cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.8475 -2.0556 0.0000   -1.3937 1.7325 0.0000
C2 -0.3386 -1.1283 0.0000   -1.1519 0.2465 0.0000
C3 0.0000 0.3574 0.0000   0.3133 -0.1721 0.0000
C4 -1.2397 1.2526 0.0000   0.5010 -1.6896 0.0000
C5 -0.8999 2.7421 0.0000   1.9701 -2.1090 0.0000
O6 2.0002 -1.7076 0.0000   -0.5336 2.5753 0.0000
H7 0.5882 -3.1362 0.0000   -2.4655 2.0255 0.0000
H8 -0.9534 -1.3996 0.8678   -1.6857 -0.1618 0.8678
H9 -0.9534 -1.3996 -0.8678   -1.6857 -0.1618 -0.8678
H10 0.6202 0.5831 -0.8706   0.8097 0.2628 -0.8706
H11 0.6202 0.5831 0.8706   0.8097 0.2628 0.8706
H12 -1.8554 1.0197 0.8743   0.0004 -2.1172 0.8743
H13 -1.8554 1.0197 -0.8743   0.0004 -2.1172 -0.8743
H14 -1.8012 3.3565 0.0000   2.0746 -3.1947 0.0000
H15 -0.3137 3.0123 -0.8805   2.4891 -1.7253 -0.8805
H16 -0.3137 3.0123 0.8805   2.4891 -1.7253 0.8805
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 O6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16
C1 1.5055 2.5575 3.9116 5.1060 1.2041 1.1112 2.1040 2.1040 2.7879 2.7879 4.1866 4.1866 6.0255 5.2733 5.2733
C2 1.5055 1.5238 2.5457 3.9109 2.4095 2.2114 1.0976 1.0976 2.1462 2.1462 2.7712 2.7712 4.7173 4.2333 4.2333
C3 2.5575 1.5238 1.5291 2.5488 2.8749 3.5428 2.1793 2.1793 1.0925 1.0925 2.1554 2.1554 3.4984 2.8146 2.8146
C4 3.9116 2.5457 1.5291 1.5278 4.3886 4.7542 2.8052 2.8052 2.1599 2.1599 1.0944 1.0944 2.1775 2.1747 2.1747
C5 5.1060 3.9109 2.5488 1.5278 5.3114 6.0637 4.2320 4.2320 2.7803 2.7803 2.1550 2.1550 1.0908 1.0918 1.0918
O6 1.2041 2.4095 2.8749 4.3886 5.3114 2.0086 3.0939 3.0939 2.8124 2.8124 4.8030 4.8030 6.3321 5.3298 5.3298
H7 1.1112 2.2114 3.5428 4.7542 6.0637 2.0086 2.4790 2.4790 3.8199 3.8199 4.8997 4.8997 6.9183 6.2763 6.2763
H8 2.1040 1.0976 2.1793 2.8052 4.2320 3.0939 2.4790 1.7357 3.0707 2.5313 2.5820 3.1147 4.9083 4.7886 4.4580
H9 2.1040 1.0976 2.1793 2.8052 4.2320 3.0939 2.4790 1.7357 2.5313 3.0707 3.1147 2.5820 4.9083 4.4580 4.7886
H10 2.7879 2.1462 1.0925 2.1599 2.7803 2.8124 3.8199 3.0707 2.5313 1.7412 3.0601 2.5138 3.7832 2.6026 3.1369
H11 2.7879 2.1462 1.0925 2.1599 2.7803 2.8124 3.8199 2.5313 3.0707 1.7412 2.5138 3.0601 3.7832 3.1369 2.6026
H12 4.1866 2.7712 2.1554 1.0944 2.1550 4.8030 4.8997 2.5820 3.1147 3.0601 2.5138 1.7486 2.4955 3.0703 2.5194
H13 4.1866 2.7712 2.1554 1.0944 2.1550 4.8030 4.8997 3.1147 2.5820 2.5138 3.0601 1.7486 2.4955 2.5194 3.0703
H14 6.0255 4.7173 3.4984 2.1775 1.0908 6.3321 6.9183 4.9083 4.9083 3.7832 3.7832 2.4955 2.4955 1.7625 1.7625
H15 5.2733 4.2333 2.8146 2.1747 1.0918 5.3298 6.2763 4.7886 4.4580 2.6026 3.1369 3.0703 2.5194 1.7625 1.7611
H16 5.2733 4.2333 2.8146 2.1747 1.0918 5.3298 6.2763 4.4580 4.7886 3.1369 2.6026 2.5194 3.0703 1.7625 1.7611
Maximum atom distance is 6.9183Å 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 115.182 C2 C1 O6 125.181
C2 C3 C4 112.997 C3 C4 C5 112.984
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 106.803 C1 C2 H9 106.803
C2 C1 H7 114.528 C2 C3 H10 109.119
C2 C3 H11 109.119 C3 C2 H8 111.434
C3 C2 H9 111.434 C3 C4 H12 109.363
C3 C4 H13 109.363 C4 C3 H10 109.834
C4 C3 H11 109.834 C4 C5 H14 111.429
C4 C5 H15 111.142 C4 C5 H16 111.142
C5 C4 H12 109.427 C5 C4 H13 109.427
O6 C1 H7 120.291 H8 C2 H9 104.492
H10 C3 H11 105.672 H12 C4 H13 106.039
H14 C5 H15 107.714 H14 C5 H16 107.714
H15 C5 H16 107.517

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