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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

mPW1PW91/6-31G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.8188 -2.0582 0.0000   -1.4459 1.6781 0.0000
C2 -0.3631 -1.1294 0.0000   -1.1693 0.2006 0.0000
C3 0.0000 0.3470 0.0000   0.3077 -0.1605 0.0000
C4 -1.2205 1.2623 0.0000   0.5544 -1.6660 0.0000
C5 -0.8509 2.7406 0.0000   2.0360 -2.0223 0.0000
O6 1.9729 -1.7025 0.0000   -0.5966 2.5367 0.0000
H7 0.5625 -3.1408 0.0000   -2.5242 1.9517 0.0000
H8 -0.9832 -1.3934 0.8692   -1.6901 -0.2270 0.8692
H9 -0.9832 -1.3934 -0.8692   -1.6901 -0.2270 -0.8692
H10 0.6278 0.5603 -0.8718   0.7872 0.2974 -0.8718
H11 0.6278 0.5603 0.8718   0.7872 0.2974 0.8718
H12 -1.8430 1.0395 0.8756   0.0690 -2.1148 0.8756
H13 -1.8430 1.0395 -0.8756   0.0690 -2.1148 -0.8756
H14 -1.7401 3.3761 0.0000   2.1881 -3.1046 0.0000
H15 -0.2574 2.9990 -0.8820   2.5397 -1.6156 -0.8820
H16 -0.2574 2.9990 0.8820   2.5397 -1.6156 0.8820
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 O6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16
C1 1.5032 2.5408 3.8967 5.0810 1.2077 1.1125 2.1082 2.1082 2.7664 2.7664 4.1771 4.1771 6.0066 5.2451 5.2451
C2 1.5032 1.5204 2.5407 3.9006 2.4053 2.2141 1.0998 1.0998 2.1441 2.1441 2.7679 2.7679 4.7112 4.2229 4.2229
C3 2.5408 1.5204 1.5255 2.5403 2.8448 3.5329 2.1797 2.1797 1.0953 1.0953 2.1547 2.1547 3.4933 2.8066 2.8066
C4 3.8967 2.5407 1.5255 1.5238 4.3575 4.7504 2.8043 2.8043 2.1608 2.1608 1.0972 1.0972 2.1768 2.1730 2.1730
C5 5.0810 3.9006 2.5403 1.5238 5.2645 6.0488 4.2264 4.2264 2.7749 2.7749 2.1551 2.1551 1.0929 1.0941 1.0941
O6 1.2077 2.4053 2.8448 4.3575 5.2645 2.0144 3.0967 3.0967 2.7730 2.7730 4.7798 4.7798 6.2912 5.2779 5.2779
H7 1.1125 2.2141 3.5329 4.7504 6.0488 2.0144 2.4896 2.4896 3.8030 3.8030 4.9019 4.9019 6.9117 6.2568 6.2568
H8 2.1082 1.0998 2.1797 2.8043 4.2264 3.0967 2.4896 1.7384 3.0729 2.5322 2.5803 3.1149 4.9068 4.7839 4.4519
H9 2.1082 1.0998 2.1797 2.8043 4.2264 3.0967 2.4896 1.7384 2.5322 3.0729 3.1149 2.5803 4.9068 4.4519 4.7839
H10 2.7664 2.1441 1.0953 2.1608 2.7749 2.7730 3.8030 3.0729 2.5322 1.7436 3.0640 2.5168 3.7810 2.5944 3.1315
H11 2.7664 2.1441 1.0953 2.1608 2.7749 2.7730 3.8030 2.5322 3.0729 1.7436 2.5168 3.0640 3.7810 3.1315 2.5944
H12 4.1771 2.7679 2.1547 1.0972 2.1551 4.7798 4.9019 2.5803 3.1149 3.0640 2.5168 1.7513 2.4974 3.0729 2.5207
H13 4.1771 2.7679 2.1547 1.0972 2.1551 4.7798 4.9019 3.1149 2.5803 2.5168 3.0640 1.7513 2.4974 2.5207 3.0729
H14 6.0066 4.7112 3.4933 2.1768 1.0929 6.2912 6.9117 4.9068 4.9068 3.7810 3.7810 2.4974 2.4974 1.7660 1.7660
H15 5.2451 4.2229 2.8066 2.1730 1.0941 5.2779 6.2568 4.7839 4.4519 2.5944 3.1315 3.0729 2.5207 1.7660 1.7639
H16 5.2451 4.2229 2.8066 2.1730 1.0941 5.2779 6.2568 4.4519 4.7839 3.1315 2.5944 2.5207 3.0729 1.7660 1.7639
Maximum atom distance is 6.9117Å 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 114.346 C2 C1 O6 124.708
C2 C3 C4 113.049 C3 C4 C5 112.829
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 107.157 C1 C2 H9 107.157
C2 C1 H7 114.843 C2 C3 H10 109.024
C2 C3 H11 109.024 C3 C2 H8 111.573
C3 C2 H9 111.573 C3 C4 H12 109.396
C3 C4 H13 109.396 C4 C3 H10 109.984
C4 C3 H11 109.984 C4 C5 H14 111.518
C4 C5 H15 111.144 C4 C5 H16 111.144
C5 C4 H12 109.546 C5 C4 H13 109.546
O6 C1 H7 120.449 H8 C2 H9 104.425
H10 C3 H11 105.491 H12 C4 H13 105.891
H14 C5 H15 107.701 H14 C5 H16 107.701
H15 C5 H16 107.442

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