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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

PBEPBE/cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 -0.6700 -1.2713 0.0000   0.1985 -0.6400 -1.2713
C2 0.6270 1.3266 0.0000   -0.1858 0.5989 1.3266
H3 1.7046 1.0867 0.0000   -0.5050 1.6281 1.0867
H4 0.5486 2.4238 0.0000   -0.1625 0.5240 2.4238
C5 -0.0200 0.7318 1.2568   1.2064 0.3532 0.7318
C6 -0.0200 0.7318 -1.2568   -1.1945 -0.3915 0.7318
C7 -0.0200 -0.7943 -1.1784   -1.1195 -0.3683 -0.7943
C8 -0.0200 -0.7943 1.1784   1.1314 0.3300 -0.7943
H9 0.5111 1.0544 2.1661   1.9174 1.1299 1.0544
H10 0.5111 1.0544 -2.1661   -2.2203 -0.1536 1.0544
H11 -1.0611 1.0823 1.3446   1.5986 -0.6151 1.0823
H12 -1.0611 1.0823 -1.3446   -0.9698 -1.4118 1.0823
H13 1.0249 -1.1701 -1.2042   -1.4538 0.6222 -1.1701
H14 1.0249 -1.1701 1.2042   0.8465 1.3357 -1.1701
H15 -0.5620 -1.2415 -2.0232   -1.7658 -1.1362 -1.2415
H16 -0.5620 -1.2415 2.0232   2.0989 0.0626 -1.2415
Atom - Atom Distances (Å)
  O1 C2 H3 H4 C5 C6 C7 C8 H9 H10 H11 H12 H13 H14 H15 H16
O1 2.9037 3.3465 3.8909 2.4525 2.4525 1.4278 1.4278 3.3906 3.3906 2.7387 2.7387 2.0816 2.0816 2.0263 2.0263
C2 2.9037 1.1039 1.1000 1.5337 1.5337 2.5110 2.5110 2.1862 2.1862 2.1719 2.1719 2.8003 2.8003 3.4788 3.4788
H3 3.3465 1.1039 1.7675 2.1633 2.1633 2.8109 2.8109 2.4733 2.4733 3.0752 3.0752 2.6468 2.6468 3.8277 3.8277
H4 3.8909 1.1000 1.7675 2.1831 2.1831 3.4738 3.4738 2.5629 2.5629 2.4897 2.4897 3.8201 3.8201 4.3314 4.3314
C5 2.4525 1.5337 2.1633 2.1831 2.5137 2.8739 1.5281 1.1014 3.4789 1.1020 2.8238 3.2811 2.1707 3.8660 2.1851
C6 2.4525 1.5337 2.1633 2.1831 2.5137 1.5281 2.8739 3.4789 1.1014 2.8238 1.1020 2.1707 3.2811 2.1851 3.8660
C7 1.4278 2.5110 2.8109 3.4738 2.8739 1.5281 2.3568 3.8582 2.1622 3.3122 2.1524 1.1108 2.6287 1.0988 3.2778
C8 1.4278 2.5110 2.8109 3.4738 1.5281 2.8739 2.3568 2.1622 3.8582 2.1524 3.3122 2.6287 1.1108 3.2778 1.0988
H9 3.3906 2.1862 2.4733 2.5629 1.1014 3.4789 3.8582 2.1622 4.3322 1.7742 3.8468 4.0708 2.4774 4.8962 2.5383
H10 3.3906 2.1862 2.4733 2.5629 3.4789 1.1014 2.1622 3.8582 4.3322 3.8468 1.7742 2.4774 4.0708 2.5383 4.8962
H11 2.7387 2.1719 3.0752 2.4897 1.1020 2.8238 3.3122 2.1524 1.7742 3.8468 2.6891 3.9901 3.0732 4.1220 2.4717
H12 2.7387 2.1719 3.0752 2.4897 2.8238 1.1020 2.1524 3.3122 3.8468 1.7742 2.6891 3.0732 3.9901 2.4717 4.1220
H13 2.0816 2.8003 2.6468 3.8201 3.2811 2.1707 1.1108 2.6287 4.0708 2.4774 3.9901 3.0732 2.4084 1.7872 3.5971
H14 2.0816 2.8003 2.6468 3.8201 2.1707 3.2811 2.6287 1.1108 2.4774 4.0708 3.0732 3.9901 2.4084 3.5971 1.7872
H15 2.0263 3.4788 3.8277 4.3314 3.8660 2.1851 1.0988 3.2778 4.8962 2.5383 4.1220 2.4717 1.7872 3.5971 4.0464
H16 2.0263 3.4788 3.8277 4.3314 2.1851 3.8660 3.2778 1.0988 2.5383 4.8962 2.4717 4.1220 3.5971 1.7872 4.0464
Maximum atom distance is 4.8962Å 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 112.090 O1 C8 C5 112.090
C2 C5 C8 110.195 C2 C6 C7 110.195
C5 C2 C6 110.072 C7 O1 C8 111.237
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C7 H13 109.533 O1 C7 H15 105.902
O1 C8 H14 109.533 O1 C8 H16 105.902
C2 C5 H9 111.070 C2 C5 H11 109.906
C2 C6 H10 111.070 C2 C6 H12 109.906
H3 C2 H4 106.637 H3 C2 C5 109.122
H3 C2 C6 109.122 H4 C2 C5 110.900
H4 C2 C6 110.900 C5 C8 H14 109.678
C5 C8 H16 111.530 C6 C7 H13 109.678
C6 C7 H15 111.530 C7 C6 H10 109.566
C7 C6 H12 108.766 C8 C5 H9 109.566
C8 C5 H11 108.766 H9 C5 H11 107.263
H10 C6 H12 107.263 H13 C7 H15 107.964
H14 C8 H16 107.964

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