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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

BLYP/3-21G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.7730 -2.1051 0.0000   -0.7825 2.0948 -0.1679
C2 -0.4259 -1.1553 0.0000   0.4206 1.1541 -0.0848
C3 0.0000 0.3340 0.0000   0.0015 -0.3331 0.0256
C4 -1.2110 1.3098 0.0000   1.2169 -1.2996 0.1107
C5 -0.7583 2.7983 0.0000   0.7709 -2.7861 0.2208
O6 1.9604 -1.7378 0.0000   -1.9681 1.7225 -0.1500
H7 0.4853 -3.1875 0.0000   -0.4997 3.1756 -0.2483
H8 -1.0495 -1.3937 0.8856   1.0352 1.4629 0.7852
H9 -1.0495 -1.3937 -0.8856   1.0511 1.3273 -0.9806
H10 0.6317 0.5243 -0.8851   -0.6213 -0.5938 -0.8478
H11 0.6317 0.5243 0.8851   -0.6372 -0.4583 0.9172
H12 -1.8375 1.1144 0.8899   1.8345 -1.0335 0.9884
H13 -1.8375 1.1144 -0.8899   1.8505 -1.1697 -0.7861
H14 -1.6278 3.4767 0.0000   1.6434 -3.4580 0.2803
H15 -0.1484 3.0163 -0.8934   0.1701 -3.0750 -0.6585
H16 -0.1484 3.0163 0.8934   0.1540 -2.9383 1.1230
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 O6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16
C1 1.5295 2.5587 3.9494 5.1369 1.2428 1.1201 2.1475 2.1475 2.7779 2.7779 4.2394 4.2394 6.0762 5.2797 5.2797
C2 1.5295 1.5490 2.5871 3.9675 2.4563 2.2272 1.1091 1.1091 2.1732 2.1732 2.8171 2.8171 4.7854 4.2752 4.2752
C3 2.5587 1.5490 1.5552 2.5782 2.8523 3.5549 2.2070 2.2070 1.1039 1.1039 2.1857 2.1857 3.5392 2.8310 2.8310
C4 3.9494 2.5871 1.5552 1.5558 4.3984 4.8066 2.8495 2.8495 2.1899 2.1899 1.1057 1.1057 2.2066 2.1999 2.1999
C5 5.1369 3.9675 2.5782 1.5558 5.2884 6.1136 4.2944 4.2944 2.8082 2.8082 2.1890 2.1890 1.1029 1.1035 1.1035
O6 1.2428 2.4563 2.8523 4.3984 5.2884 2.0682 3.1563 3.1563 2.7688 2.7688 4.8323 4.8323 6.3297 5.2770 5.2770
H7 1.1201 2.2272 3.5549 4.8066 6.1136 2.0682 2.5214 2.5214 3.8187 3.8187 4.9693 4.9693 6.9912 6.2998 6.2998
H8 2.1475 1.1091 2.2070 2.8495 4.2944 3.1563 2.5214 1.7711 3.1049 2.5506 2.6291 3.1724 4.9840 4.8400 4.5012
H9 2.1475 1.1091 2.2070 2.8495 4.2944 3.1563 2.5214 1.7711 2.5506 3.1049 3.1724 2.6291 4.9840 4.5012 4.8400
H10 2.7779 2.1732 1.1039 2.1899 2.8082 2.7688 3.8187 3.1049 2.5506 1.7702 3.0977 2.5387 3.8217 2.6113 3.1594
H11 2.7779 2.1732 1.1039 2.1899 2.8082 2.7688 3.8187 2.5506 3.1049 1.7702 2.5387 3.0977 3.8217 3.1594 2.6113
H12 4.2394 2.8171 2.1857 1.1057 2.1890 4.8323 4.9693 2.6291 3.1724 3.0977 2.5387 1.7798 2.5330 3.1065 2.5437
H13 4.2394 2.8171 2.1857 1.1057 2.1890 4.8323 4.9693 3.1724 2.6291 2.5387 3.0977 1.7798 2.5330 2.5437 3.1065
H14 6.0762 4.7854 3.5392 2.2066 1.1029 6.3297 6.9912 4.9840 4.9840 3.8217 3.8217 2.5330 2.5330 1.7885 1.7885
H15 5.2797 4.2752 2.8310 2.1999 1.1035 5.2770 6.2998 4.8400 4.5012 2.6113 3.1594 3.1065 2.5437 1.7885 1.7868
H16 5.2797 4.2752 2.8310 2.1999 1.1035 5.2770 6.2998 4.5012 4.8400 3.1594 2.6113 2.5437 3.1065 1.7885 1.7868
Maximum atom distance is 6.9912Å 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 112.427 C2 C1 O6 124.427
C2 C3 C4 112.901 C3 C4 C5 111.943
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 107.893 C1 C2 H9 107.893
C2 C1 H7 113.500 C2 C3 H10 108.847
C2 C3 H11 108.847 C3 C2 H8 111.182
C3 C2 H9 111.182 C3 C4 H12 109.290
C3 C4 H13 109.290 C4 C3 H10 109.720
C4 C3 H11 109.720 C4 C5 H14 111.047
C4 C5 H15 110.481 C4 C5 H16 110.481
C5 C4 H12 109.507 C5 C4 H13 109.507
O6 C1 H7 122.074 H8 C2 H9 105.972
H10 C3 H11 106.602 H12 C4 H13 107.186
H14 C5 H15 108.312 H14 C5 H16 108.312
H15 C5 H16 108.116

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