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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/6-31G(2df,p)


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.8321 -2.0652 0.0000   -1.3779 1.7489 0.0000
C2 -0.3561 -1.1331 0.0000   -1.1601 0.2546 0.0000
C3 0.0000 0.3523 0.0000   0.3057 -0.1752 0.0000
C4 -1.2301 1.2653 0.0000   0.4860 -1.6965 0.0000
C5 -0.8675 2.7527 0.0000   1.9567 -2.1215 0.0000
O6 1.9846 -1.7139 0.0000   -0.5000 2.5741 0.0000
H7 0.5669 -3.1485 0.0000   -2.4497 2.0576 0.0000
H8 -0.9760 -1.4010 0.8699   -1.7008 -0.1501 0.8699
H9 -0.9760 -1.4010 -0.8699   -1.7008 -0.1501 -0.8699
H10 0.6271 0.5695 -0.8728   0.8060 0.2608 -0.8728
H11 0.6271 0.5695 0.8728   0.8060 0.2608 0.8728
H12 -1.8520 1.0390 0.8767   -0.0196 -2.1234 0.8767
H13 -1.8520 1.0390 -0.8767   -0.0196 -2.1234 -0.8767
H14 -1.7624 3.3827 0.0000   2.0583 -3.2112 0.0000
H15 -0.2748 3.0148 -0.8833   2.4789 -1.7376 -0.8833
H16 -0.2748 3.0148 0.8833   2.4789 -1.7376 0.8833
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 O6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16
C1 1.5101 2.5567 3.9172 5.1088 1.2049 1.1153 2.1135 2.1135 2.7831 2.7831 4.1963 4.1963 6.0341 5.2737 5.2737
C2 1.5101 1.5275 2.5527 3.9193 2.4116 2.2167 1.1013 1.1013 2.1511 2.1511 2.7793 2.7793 4.7297 4.2417 4.2417
C3 2.5567 1.5275 1.5319 2.5523 2.8649 3.5464 2.1871 2.1871 1.0964 1.0964 2.1610 2.1610 3.5056 2.8186 2.8186
C4 3.9172 2.5527 1.5319 1.5309 4.3829 4.7656 2.8161 2.8161 2.1668 2.1668 1.0984 1.0984 2.1832 2.1803 2.1803
C5 5.1088 3.9193 2.5523 1.5309 5.2995 6.0730 4.2451 4.2451 2.7860 2.7860 2.1620 2.1620 1.0944 1.0956 1.0956
O6 1.2049 2.4116 2.8649 4.3829 5.2995 2.0170 3.1016 3.1016 2.7962 2.7962 4.8027 4.8027 6.3257 5.3146 5.3146
H7 1.1153 2.2167 3.5464 4.7656 6.0730 2.0170 2.4882 2.4882 3.8196 3.8196 4.9148 4.9148 6.9341 6.2829 6.2829
H8 2.1135 1.1013 2.1871 2.8161 4.2451 3.1016 2.4882 1.7398 3.0806 2.5403 2.5925 3.1259 4.9253 4.8026 4.4711
H9 2.1135 1.1013 2.1871 2.8161 4.2451 3.1016 2.4882 1.7398 2.5403 3.0806 3.1259 2.5925 4.9253 4.4711 4.8026
H10 2.7831 2.1511 1.0964 2.1668 2.7860 2.7962 3.8196 3.0806 2.5403 1.7455 3.0703 2.5231 3.7928 2.6063 3.1427
H11 2.7831 2.1511 1.0964 2.1668 2.7860 2.7962 3.8196 2.5403 3.0806 1.7455 2.5231 3.0703 3.7928 3.1427 2.6063
H12 4.1963 2.7793 2.1610 1.0984 2.1620 4.8027 4.9148 2.5925 3.1259 3.0703 2.5231 1.7534 2.5039 3.0804 2.5281
H13 4.1963 2.7793 2.1610 1.0984 2.1620 4.8027 4.9148 3.1259 2.5925 2.5231 3.0703 1.7534 2.5039 2.5281 3.0804
H14 6.0341 4.7297 3.5056 2.1832 1.0944 6.3257 6.9341 4.9253 4.9253 3.7928 3.7928 2.5039 2.5039 1.7688 1.7688
H15 5.2737 4.2417 2.8186 2.1803 1.0956 5.3146 6.2829 4.8026 4.4711 2.6063 3.1427 3.0804 2.5281 1.7688 1.7666
H16 5.2737 4.2417 2.8186 2.1803 1.0956 5.3146 6.2829 4.4711 4.8026 3.1427 2.6063 2.5281 3.0804 1.7688 1.7666
Maximum atom distance is 6.9341Å 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 114.633 C2 C1 O6 124.935
C2 C3 C4 113.103 C3 C4 C5 112.881
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 107.026 C1 C2 H9 107.026
C2 C1 H7 114.360 C2 C3 H10 109.025
C2 C3 H11 109.025 C3 C2 H8 111.577
C3 C2 H9 111.577 C3 C4 H12 109.378
C3 C4 H13 109.378 C4 C3 H10 109.949
C4 C3 H11 109.949 C4 C5 H14 111.444
C4 C5 H15 111.138 C4 C5 H16 111.138
C5 C4 H12 109.528 C5 C4 H13 109.528
O6 C1 H7 120.705 H8 C2 H9 104.351
H10 C3 H11 105.502 H12 C4 H13 105.909
H14 C5 H15 107.738 H14 C5 H16 107.738
H15 C5 H16 107.462

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