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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

B97D3/cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.8484 -2.0584 0.0000   -1.3627 1.7607 0.0000
C2 -0.3381 -1.1263 0.0000   -1.1451 0.2676 0.0000
C3 0.0000 0.3611 0.0000   0.3132 -0.1798 0.0000
C4 -1.2439 1.2534 0.0000   0.4676 -1.7029 0.0000
C5 -0.9033 2.7451 0.0000   1.9308 -2.1503 0.0000
O6 2.0087 -1.7136 0.0000   -0.4859 2.5952 0.0000
H7 0.5791 -3.1443 0.0000   -2.4385 2.0678 0.0000
H8 -0.9577 -1.3986 0.8697   -1.6897 -0.1342 0.8697
H9 -0.9577 -1.3986 -0.8697   -1.6897 -0.1342 -0.8697
H10 0.6219 0.5884 -0.8738   0.8200 0.2463 -0.8738
H11 0.6219 0.5884 0.8738   0.8200 0.2463 0.8738
H12 -1.8607 1.0167 0.8777   -0.0448 -2.1199 0.8777
H13 -1.8607 1.0167 -0.8777   -0.0448 -2.1199 -0.8777
H14 -1.8069 3.3634 0.0000   2.0171 -3.2417 0.0000
H15 -0.3135 3.0132 -0.8838   2.4570 -1.7722 -0.8838
H16 -0.3135 3.0132 0.8838   2.4570 -1.7722 0.8838
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 O6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16
C1 1.5088 2.5640 3.9174 5.1130 1.2104 1.1188 2.1104 2.1104 2.7966 2.7966 4.1912 4.1912 6.0372 5.2776 5.2776
C2 1.5088 1.5254 2.5463 3.9125 2.4191 2.2166 1.1021 1.1021 2.1507 2.1507 2.7715 2.7715 4.7239 4.2329 4.2329
C3 2.5640 1.5254 1.5309 2.5494 2.8878 3.5529 2.1841 2.1841 1.0963 1.0963 2.1593 2.1593 3.5041 2.8130 2.8130
C4 3.9174 2.5463 1.5309 1.5301 4.4025 4.7606 2.8056 2.8056 2.1650 2.1650 1.0986 1.0986 2.1838 2.1780 2.1780
C5 5.1130 3.9125 2.5494 1.5301 5.3254 6.0731 4.2343 4.2343 2.7823 2.7823 2.1621 2.1621 1.0949 1.0959 1.0959
O6 1.2104 2.4191 2.8878 4.4025 5.3254 2.0226 3.1073 3.1073 2.8259 2.8259 4.8163 4.8163 6.3510 5.3400 5.3400
H7 1.1188 2.2166 3.5529 4.7606 6.0731 2.0226 2.4831 2.4831 3.8339 3.8339 4.9027 4.9027 6.9313 6.2843 6.2843
H8 2.1104 1.1021 2.1841 2.8056 4.2343 3.1073 2.4831 1.7394 3.0795 2.5384 2.5785 3.1148 4.9147 4.7910 4.4586
H9 2.1104 1.1021 2.1841 2.8056 4.2343 3.1073 2.4831 1.7394 2.5384 3.0795 3.1148 2.5785 4.9147 4.4586 4.7910
H10 2.7966 2.1507 1.0963 2.1650 2.7823 2.8259 3.8339 3.0795 2.5384 1.7476 3.0683 2.5193 3.7899 2.5990 3.1375
H11 2.7966 2.1507 1.0963 2.1650 2.7823 2.8259 3.8339 2.5384 3.0795 1.7476 2.5193 3.0683 3.7899 3.1375 2.5990
H12 4.1912 2.7715 2.1593 1.0986 2.1621 4.8163 4.9027 2.5785 3.1148 3.0683 2.5193 1.7554 2.5061 3.0795 2.5259
H13 4.1912 2.7715 2.1593 1.0986 2.1621 4.8163 4.9027 3.1148 2.5785 2.5193 3.0683 1.7554 2.5061 2.5259 3.0795
H14 6.0372 4.7239 3.5041 2.1838 1.0949 6.3510 6.9313 4.9147 4.9147 3.7899 3.7899 2.5061 2.5061 1.7704 1.7704
H15 5.2776 4.2329 2.8130 2.1780 1.0959 5.3400 6.2843 4.7910 4.4586 2.5990 3.1375 3.0795 2.5259 1.7704 1.7676
H16 5.2776 4.2329 2.8130 2.1780 1.0959 5.3400 6.2843 4.4586 4.7910 3.1375 2.5990 2.5259 3.0795 1.7704 1.7676
Maximum atom distance is 6.9313Å 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 115.159 C2 C1 O6 125.039
C2 C3 C4 112.992 C3 C4 C5 112.852
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 106.943 C1 C2 H9 106.943
C2 C1 H7 114.768 C2 C3 H10 109.117
C2 C3 H11 109.117 C3 C2 H8 111.297
C3 C2 H9 111.297 C3 C4 H12 109.304
C3 C4 H13 109.304 C4 C3 H10 109.825
C4 C3 H11 109.825 C4 C5 H14 111.611
C4 C5 H15 110.945 C4 C5 H16 110.945
C5 C4 H12 109.544 C5 C4 H13 109.544
O6 C1 H7 120.193 H8 C2 H9 104.534
H10 C3 H11 105.703 H12 C4 H13 106.064
H14 C5 H15 107.815 H14 C5 H16 107.815
H15 C5 H16 107.537

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