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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/cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.8522 -2.0745 0.0000   -1.4106 1.7435 0.0000
C2 -0.3389 -1.1346 0.0000   -1.1580 0.2474 0.0000
C3 0.0000 0.3629 0.0000   0.3184 -0.1742 0.0000
C4 -1.2487 1.2661 0.0000   0.5111 -1.7032 0.0000
C5 -0.9090 2.7676 0.0000   1.9914 -2.1262 0.0000
O6 2.0190 -1.7321 0.0000   -0.5501 2.6027 0.0000
H7 0.5798 -3.1613 0.0000   -2.4948 2.0263 0.0000
H8 -0.9589 -1.4083 0.8721   -1.6958 -0.1651 0.8721
H9 -0.9589 -1.4083 -0.8721   -1.6958 -0.1651 -0.8721
H10 0.6236 0.5901 -0.8757   0.8170 0.2637 -0.8757
H11 0.6236 0.5901 0.8757   0.8170 0.2637 0.8757
H12 -1.8681 1.0319 0.8793   0.0083 -2.1342 0.8793
H13 -1.8681 1.0319 -0.8793   0.0083 -2.1342 -0.8793
H14 -1.8175 3.3829 0.0000   2.0949 -3.2184 0.0000
H15 -0.3205 3.0413 -0.8857   2.5140 -1.7413 -0.8857
H16 -0.3205 3.0413 0.8857   2.5140 -1.7413 0.8857
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 O6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16
C1 1.5173 2.5821 3.9463 5.1525 1.2161 1.1204 2.1177 2.1177 2.8142 2.8142 4.2218 4.2218 6.0754 5.3227 5.3227
C2 1.5173 1.5355 2.5673 3.9437 2.4325 2.2251 1.1045 1.1045 2.1606 2.1606 2.7939 2.7939 4.7533 4.2689 4.2689
C3 2.5821 1.5355 1.5411 2.5708 2.9096 3.5716 2.1949 2.1949 1.0988 1.0988 2.1704 2.1704 3.5247 2.8391 2.8391
C4 3.9463 2.5673 1.5411 1.5394 4.4348 4.7901 2.8279 2.8279 2.1747 2.1747 1.1008 1.1008 2.1919 2.1903 2.1903
C5 5.1525 3.9437 2.5708 1.5394 5.3685 6.1130 4.2663 4.2663 2.8031 2.8031 2.1693 2.1693 1.0972 1.0981 1.0981
O6 1.2161 2.4325 2.9096 4.4348 5.3685 2.0283 3.1199 3.1199 2.8473 2.8473 4.8501 4.8501 6.3939 5.3892 5.3892
H7 1.1204 2.2251 3.5716 4.7901 6.1130 2.0283 2.4902 2.4902 3.8525 3.8525 4.9344 4.9344 6.9694 6.3298 6.3298
H8 2.1177 1.1045 2.1949 2.8279 4.2663 3.1199 2.4902 1.7443 3.0908 2.5491 2.6041 3.1383 4.9450 4.8266 4.4952
H9 2.1177 1.1045 2.1949 2.8279 4.2663 3.1199 2.4902 1.7443 2.5491 3.0908 3.1383 2.6041 4.9450 4.4952 4.8266
H10 2.8142 2.1606 1.0988 2.1747 2.8031 2.8473 3.8525 3.0908 2.5491 1.7515 3.0796 2.5306 3.8112 2.6267 3.1626
H11 2.8142 2.1606 1.0988 2.1747 2.8031 2.8473 3.8525 2.5491 3.0908 1.7515 2.5306 3.0796 3.8112 3.1626 2.6267
H12 4.2218 2.7939 2.1704 1.1008 2.1693 4.8501 4.9344 2.6041 3.1383 3.0796 2.5306 1.7586 2.5105 3.0900 2.5363
H13 4.2218 2.7939 2.1704 1.1008 2.1693 4.8501 4.9344 3.1383 2.6041 2.5306 3.0796 1.7586 2.5105 2.5363 3.0900
H14 6.0754 4.7533 3.5247 2.1919 1.0972 6.3939 6.9694 4.9450 4.9450 3.8112 3.8112 2.5105 2.5105 1.7726 1.7726
H15 5.3227 4.2689 2.8391 2.1903 1.0981 5.3892 6.3298 4.8266 4.4952 2.6267 3.1626 3.0900 2.5363 1.7726 1.7714
H16 5.3227 4.2689 2.8391 2.1903 1.0981 5.3892 6.3298 4.4952 4.8266 3.1626 2.6267 2.5363 3.0900 1.7726 1.7714
Maximum atom distance is 6.9694Å 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 115.524 C2 C1 O6 125.370
C2 C3 C4 113.126 C3 C4 C5 113.132
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 106.691 C1 C2 H9 106.691
C2 C1 H7 114.204 C2 C3 H10 109.082
C2 C3 H11 109.082 C3 C2 H8 111.441
C3 C2 H9 111.441 C3 C4 H12 109.348
C3 C4 H13 109.348 C4 C3 H10 109.795
C4 C3 H11 109.795 C4 C5 H14 111.363
C4 C5 H15 111.183 C4 C5 H16 111.183
C5 C4 H12 109.368 C5 C4 H13 109.368
O6 C1 H7 120.427 H8 C2 H9 104.301
H10 C3 H11 105.688 H12 C4 H13 106.031
H14 C5 H15 107.700 H14 C5 H16 107.700
H15 C5 H16 107.528

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