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Geometry for C5H10O (2H-Pyran, tetrahydro-) 1A' C1

1910171554
InChI=1S/C5H10O/c1-2-4-6-5-3-1/h1-5H2 INChIKey=DHXVGJBLRPWPCS-UHFFFAOYSA-N

MP2/aug-cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 -0.6793 -1.2545 0.0000   -0.1256 -0.6676 -1.2545
C2 0.6386 1.3105 0.0000   0.1181 0.6276 1.3105
H3 1.7013 1.0486 0.0000   0.3146 1.6719 1.0486
H4 0.5776 2.3999 0.0000   0.1068 0.5676 2.3999
C5 -0.0205 0.7285 1.2471   1.2218 -0.2508 0.7285
C6 -0.0205 0.7285 -1.2471   -1.2294 0.2104 0.7285
C7 -0.0205 -0.7895 -1.1711   -1.1547 0.1964 -0.7895
C8 -0.0205 -0.7895 1.1711   1.1471 -0.2367 -0.7895
H9 0.5000 1.0495 2.1519   2.2073 0.0934 1.0495
H10 0.5000 1.0495 -2.1519   -2.0224 0.8892 1.0495
H11 -1.0542 1.0749 1.3167   1.0990 -1.2795 1.0749
H12 -1.0542 1.0749 -1.3167   -1.4889 -0.7926 1.0749
H13 1.0135 -1.1624 -1.1773   -0.9696 1.2137 -1.1624
H14 1.0135 -1.1624 1.1773   1.3444 0.7783 -1.1624
H15 -0.5507 -1.2340 -2.0119   -2.0791 -0.1692 -1.2340
H16 -0.5507 -1.2340 2.0119   1.8754 -0.9133 -1.2340
Atom - Atom Distances (Å)
  O1 C2 H3 H4 C5 C6 C7 C8 H9 H10 H11 H12 H13 H14 H15 H16
O1 2.8838 3.3124 3.8645 2.4334 2.4334 1.4219 1.4219 3.3660 3.3660 2.7019 2.7019 2.0640 2.0640 2.0161 2.0161
C2 2.8838 1.0945 1.0910 1.5259 1.5259 2.4932 2.4932 2.1721 2.1721 2.1574 2.1574 2.7644 2.7644 3.4550 3.4550
H3 3.3124 1.0945 1.7574 2.1500 2.1500 2.7775 2.7775 2.4646 2.4646 3.0540 3.0540 2.5977 2.5977 3.7855 3.7855
H4 3.8645 1.0910 1.7574 2.1694 2.1694 3.4498 3.4498 2.5417 2.5417 2.4803 2.4803 3.7770 3.7770 4.3042 4.3042
C5 2.4334 1.5259 2.1500 2.1694 2.4942 2.8551 1.5199 1.0921 3.4536 1.0924 2.7859 3.2438 2.1562 3.8411 2.1720
C6 2.4334 1.5259 2.1500 2.1694 2.4942 1.5199 2.8551 3.4536 1.0921 2.7859 1.0924 2.1562 3.2438 2.1720 3.8411
C7 1.4219 2.4932 2.7775 3.4498 2.8551 1.5199 2.3422 3.8335 2.1483 3.2762 2.1367 1.0992 2.5929 1.0889 3.2573
C8 1.4219 2.4932 2.7775 3.4498 1.5199 2.8551 2.3422 2.1483 3.8335 2.1367 3.2762 2.5929 1.0992 3.2573 1.0889
H9 3.3660 2.1721 2.4646 2.5417 1.0921 3.4536 3.8335 2.1483 4.3039 1.7646 3.8009 4.0299 2.4711 4.8638 2.5176
H10 3.3660 2.1721 2.4646 2.5417 3.4536 1.0921 2.1483 3.8335 4.3039 3.8009 1.7646 2.4711 4.0299 2.5176 4.8638
H11 2.7019 2.1574 3.0540 2.4803 1.0924 2.7859 3.2762 2.1367 1.7646 3.8009 2.6333 3.9371 3.0496 4.0822 2.4633
H12 2.7019 2.1574 3.0540 2.4803 2.7859 1.0924 2.1367 3.2762 3.8009 1.7646 2.6333 3.0496 3.9371 2.4633 4.0822
H13 2.0640 2.7644 2.5977 3.7770 3.2438 2.1562 1.0992 2.5929 4.0299 2.4711 3.9371 3.0496 2.3546 1.7744 3.5529
H14 2.0640 2.7644 2.5977 3.7770 2.1562 3.2438 2.5929 1.0992 2.4711 4.0299 3.0496 3.9371 2.3546 3.5529 1.7744
H15 2.0161 3.4550 3.7855 4.3042 3.8411 2.1720 1.0889 3.2573 4.8638 2.5176 4.0822 2.4633 1.7744 3.5529 4.0239
H16 2.0161 3.4550 3.7855 4.3042 2.1720 3.8411 3.2573 1.0889 2.5176 4.8638 2.4633 4.0822 3.5529 1.7744 4.0239
Maximum atom distance is 4.8638Å between atoms H9 and H15.
picture of 2H-Pyran, tetrahydro-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C7 C6 111.581 O1 C8 C5 111.581
C2 C5 C8 109.883 C2 C6 C7 109.883
C5 C2 C6 109.626 C7 O1 C8 110.898
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C7 H13 109.243 O1 C7 H15 106.073
O1 C8 H14 109.243 O1 C8 H16 106.073
C2 C5 H9 111.049 C2 C5 H11 109.864
C2 C6 H10 111.049 C2 C6 H12 109.864
H3 C2 H4 107.048 H3 C2 C5 109.153
H3 C2 C6 109.153 H4 C2 C5 110.899
H4 C2 C6 110.899 C5 C8 H14 109.789
C5 C8 H16 111.660 C6 C7 H13 109.789
C6 C7 H15 111.660 C7 C6 H10 109.575
C7 C6 H12 108.657 C8 C5 H9 109.575
C8 C5 H11 108.657 H9 C5 H11 107.757
H10 C6 H12 107.757 H13 C7 H15 108.370
H14 C8 H16 108.370

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