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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

MP2/6-31G(2df,p)


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.8073 -2.0571 0.0000   -1.3904 1.7176 0.0000
C2 -0.3800 -1.1309 0.0000   -1.1711 0.2278 0.0000
C3 0.0000 0.3419 0.0000   0.2973 -0.1688 0.0000
C4 -1.2180 1.2603 0.0000   0.4947 -1.6814 0.0000
C5 -0.8247 2.7346 0.0000   1.9710 -2.0672 0.0000
O6 1.9630 -1.6880 0.0000   -0.4988 2.5405 0.0000
H7 0.5604 -3.1387 0.0000   -2.4529 2.0368 0.0000
H8 -0.9960 -1.3875 0.8712   -1.6983 -0.1811 0.8712
H9 -0.9960 -1.3875 -0.8712   -1.6983 -0.1811 -0.8712
H10 0.6255 0.5501 -0.8726   0.7872 0.2724 -0.8726
H11 0.6255 0.5501 0.8726   0.7872 0.2724 0.8726
H12 -1.8374 1.0434 0.8762   0.0003 -2.1130 0.8762
H13 -1.8374 1.0434 -0.8762   0.0003 -2.1130 -0.8762
H14 -1.7016 3.3837 0.0000   2.1025 -3.1503 0.0000
H15 -0.2276 2.9772 -0.8813   2.4767 -1.6677 -0.8813
H16 -0.2276 2.9772 0.8813   2.4767 -1.6677 0.8813
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 O6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16
C1 1.5058 2.5312 3.8867 5.0620 1.2132 1.1095 2.1117 2.1117 2.7553 2.7553 4.1683 4.1683 5.9914 5.2146 5.2146
C2 1.5058 1.5211 2.5338 3.8911 2.4084 2.2171 1.0974 1.0974 2.1444 2.1444 2.7603 2.7603 4.7041 4.2044 4.2044
C3 2.5312 1.5211 1.5254 2.5309 2.8238 3.5254 2.1776 2.1776 1.0936 1.0936 2.1531 2.1531 3.4854 2.7881 2.7881
C4 3.8867 2.5338 1.5254 1.5259 4.3371 4.7448 2.7962 2.7962 2.1596 2.1596 1.0947 1.0947 2.1778 2.1692 2.1692
C5 5.0620 3.8911 2.5309 1.5259 5.2279 6.0344 4.2167 4.2167 2.7634 2.7634 2.1572 2.1572 1.0910 1.0918 1.0918
O6 1.2132 2.4084 2.8238 4.3371 5.2279 2.0179 3.0992 3.0992 2.7494 2.7494 4.7614 4.7614 6.2571 5.2287 5.2287
H7 1.1095 2.2171 3.5254 4.7448 6.0344 2.0179 2.4996 2.4996 3.7912 3.7912 4.8996 4.8996 6.9035 6.2291 6.2291
H8 2.1117 1.0974 2.1776 2.7962 4.2167 3.0992 2.4996 1.7424 3.0699 2.5266 2.5724 3.1097 4.9011 4.7657 4.4318
H9 2.1117 1.0974 2.1776 2.7962 4.2167 3.0992 2.4996 1.7424 2.5266 3.0699 3.1097 2.5724 4.9011 4.4318 4.7657
H10 2.7553 2.1444 1.0936 2.1596 2.7634 2.7494 3.7912 3.0699 2.5266 1.7451 3.0606 2.5118 3.7691 2.5727 3.1136
H11 2.7553 2.1444 1.0936 2.1596 2.7634 2.7494 3.7912 2.5266 3.0699 1.7451 2.5118 3.0606 3.7691 3.1136 2.5727
H12 4.1683 2.7603 2.1531 1.0947 2.1572 4.7614 4.8996 2.5724 3.1097 3.0606 2.5118 1.7524 2.5026 3.0692 2.5162
H13 4.1683 2.7603 2.1531 1.0947 2.1572 4.7614 4.8996 3.1097 2.5724 2.5118 3.0606 1.7524 2.5026 2.5162 3.0692
H14 5.9914 4.7041 3.4854 2.1778 1.0910 6.2571 6.9035 4.9011 4.9011 3.7691 3.7691 2.5026 2.5026 1.7648 1.7648
H15 5.2146 4.2044 2.7881 2.1692 1.0918 5.2287 6.2291 4.7657 4.4318 2.5727 3.1136 3.0692 2.5162 1.7648 1.7626
H16 5.2146 4.2044 2.7881 2.1692 1.0918 5.2287 6.2291 4.4318 4.7657 3.1136 2.5727 2.5162 3.0692 1.7648 1.7626
Maximum atom distance is 6.9035Å 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 113.487 C2 C1 O6 124.334
C2 C3 C4 112.548 C3 C4 C5 112.081
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 107.384 C1 C2 H9 107.384
C2 C1 H7 115.092 C2 C3 H10 109.103
C2 C3 H11 109.103 C3 C2 H8 111.507
C3 C2 H9 111.507 C3 C4 H12 109.421
C3 C4 H13 109.421 C4 C3 H10 110.003
C4 C3 H11 110.003 C4 C5 H14 111.571
C4 C5 H15 110.832 C4 C5 H16 110.832
C5 C4 H12 109.710 C5 C4 H13 109.710
O6 C1 H7 120.573 H8 C2 H9 105.106
H10 C3 H11 105.853 H12 C4 H13 106.332
H14 C5 H15 107.902 H14 C5 H16 107.902
H15 C5 H16 107.646

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