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Geometry for C6H12O (Oxepane) 1A C1

1910171554
InChI=1S/C6H12O/c1-2-4-6-7-5-3-1/h1-6H2 INChIKey=UHHKSVZZTYJVEG-UHFFFAOYSA-N

PBE1PBE/STO-3G


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 -0.8935 -1.1749 -0.5458   0.6734 -1.3201 -0.5294
C2 -1.7192 -0.1150 0.0146   1.6743 -0.4074 0.0041
C3 -0.9875 1.2132 0.4013   1.1848 1.0331 0.3702
C4 0.2961 1.4933 -0.4217   -0.0407 1.5142 -0.4485
C5 1.5379 0.7604 0.1463   -1.3834 1.0151 0.1428
C6 1.5283 -0.7684 -0.0862   -1.6380 -0.4967 -0.0598
C7 0.2155 -1.4787 0.3585   -0.4615 -1.4133 0.3888
H8 -2.4599 0.0983 -0.7792   2.4320 -0.3385 -0.7993
H9 -2.2809 -0.4756 0.9046   2.1754 -0.8429 0.8967
H10 -1.7023 2.0378 0.2608   2.0286 1.7205 0.2083
H11 -0.7257 1.1951 1.4694   0.9351 1.0793 1.4404
H12 0.1387 1.2058 -1.4722   0.0540 1.1852 -1.4944
H13 0.4951 2.5757 -0.4018   -0.0514 2.6148 -0.4483
H14 2.4448 1.1769 -0.3187   -2.2106 1.5724 -0.3234
H15 1.6045 0.9668 1.2258   -1.4023 1.2491 1.2186
H16 1.6715 -0.9755 -1.1576   -1.8260 -0.6954 -1.1259
H17 2.3747 -1.2217 0.4531   -2.5437 -0.7886 0.4944
H18 -0.0173 -1.2415 1.4152   -0.1803 -1.2005 1.4389
H19 0.3787 -2.5729 0.2897   -0.8103 -2.4643 0.3426
Atom - Atom Distances (Å)
  O1 C2 C3 C4 C5 C6 C7 H8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18 H19
O1 1.4558 2.5707 2.9240 3.1837 2.4983 1.4628 2.0320 2.1254 3.4097 3.1154 2.7552 4.0019 4.0898 3.7370 2.6445 3.4177 2.1488 2.0666
C2 1.4558 1.5649 2.6150 3.3752 3.3141 2.3919 1.1065 1.1125 2.1669 2.1954 2.7216 3.5095 4.3725 3.6992 3.6894 4.2634 2.4753 3.2432
C3 2.5707 1.5649 1.5503 2.5783 3.2394 2.9488 2.1920 2.1859 1.1003 1.0999 2.1860 2.1679 3.5072 2.7311 3.7804 4.1516 2.8275 4.0266
C4 2.9240 2.6150 1.5503 1.5498 2.5973 3.0738 3.1096 3.5038 2.1808 2.1701 1.1005 1.1007 2.1743 2.1687 2.9204 3.5294 3.3093 4.1288
C5 3.1837 3.3752 2.5783 1.5498 1.5464 2.6090 4.1566 4.0848 3.4848 2.6577 2.1853 2.1640 1.1010 1.1011 2.1752 2.1732 2.8348 3.5320
C6 2.4983 3.3141 3.2394 2.5973 1.5464 1.5574 4.1397 3.9468 4.2932 3.3698 2.7838 3.5142 2.1629 2.1766 1.1007 1.1012 2.2061 2.1723
C7 1.4628 2.3919 2.9488 3.0738 2.6090 1.5574 3.3074 2.7453 4.0067 3.0445 3.2502 4.1345 3.5328 2.9431 2.1614 2.1764 1.1077 1.1084
H8 2.0320 1.1065 2.1920 3.1096 4.1566 4.1397 3.3074 1.7880 2.3275 3.0441 2.9085 3.8746 5.0430 4.6146 4.2854 5.1608 3.5464 4.0417
H9 2.1254 1.1125 2.1859 3.5038 4.0848 3.9468 2.7453 1.7880 2.6583 2.3513 3.7856 4.3270 5.1536 4.1569 4.4860 4.7365 2.4436 3.4424
H10 3.4097 2.1669 1.1003 2.1808 3.4848 4.2932 4.0067 2.3275 2.6583 1.7677 2.6618 2.3574 4.2750 3.6074 4.7408 5.2233 3.8634 5.0587
H11 3.1154 2.1954 1.0999 2.1701 2.6577 3.3698 3.0445 3.0441 2.3513 1.7677 3.0660 2.6264 3.6400 2.3540 4.1665 4.0603 2.5380 4.0999
H12 2.7552 2.7216 2.1860 1.1005 2.1853 2.7838 3.2502 2.9085 3.7856 2.6618 3.0660 1.7746 2.5786 3.0798 2.6845 3.8209 3.7882 4.1762
H13 4.0019 3.5095 2.1679 1.1007 2.1640 3.5142 4.1345 3.8746 4.3270 2.3574 2.6264 1.7746 2.4009 2.5433 3.8166 4.3224 4.2585 5.1961
H14 4.0898 4.3725 3.5072 2.1743 1.1010 2.1629 3.5328 5.0430 5.1536 4.2750 3.6400 2.5786 2.4009 1.7708 2.4361 2.5207 3.8622 4.3243
H15 3.7370 3.6992 2.7311 2.1687 1.1011 2.1766 2.9431 4.6146 4.1569 3.6074 2.3540 3.0798 2.5433 1.7708 3.0753 2.4453 2.7464 3.8611
H16 2.6445 3.6894 3.7804 2.9204 2.1752 1.1007 2.1614 4.2854 4.4860 4.7408 4.1665 2.6845 3.8166 2.4361 3.0753 1.7746 3.0891 2.5135
H17 3.4177 4.2634 4.1516 3.5294 2.1732 1.1012 2.1764 5.1608 4.7365 5.2233 4.0603 3.8209 4.3224 2.5207 2.4453 1.7746 2.5783 2.4158
H18 2.1488 2.4753 2.8275 3.3093 2.8348 2.2061 1.1077 3.5464 2.4436 3.8634 2.5380 3.7882 4.2585 3.8622 2.7464 3.0891 2.5783 1.7877
H19 2.0666 3.2432 4.0266 4.1288 3.5320 2.1723 1.1084 4.0417 3.4424 5.0587 4.0999 4.1762 5.1961 4.3243 3.8611 2.5135 2.4158 1.7877
Maximum atom distance is 5.2233Å between atoms H10 and H17.
picture of Oxepane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C2 C3 116.605 O1 C7 C6 111.581
C2 O1 C7 110.077 C2 C3 C4 114.163
C3 C4 C5 112.546 C4 C5 C6 114.048
C5 C6 C7 114.407
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C2 H8 104.112 O1 C2 H9 110.998
O1 C7 H18 112.696 O1 C7 H19 106.160
C2 C3 H10 107.502 C2 C3 H11 109.711
C3 C2 H8 109.071 C3 C2 H9 108.269
C3 C4 H12 109.945 C3 C4 H13 108.533
C4 C3 H10 109.552 C4 C3 H11 108.749
C4 C5 H14 109.045 C4 C5 H15 108.610
C5 C4 H12 109.930 C5 C4 H13 108.275
C5 C6 H16 109.363 C5 C6 H17 109.182
C6 C5 H14 108.401 C6 C5 H15 109.454
C6 C7 H18 110.601 C6 C7 H19 107.962
C7 C6 H16 107.566 C7 C6 H17 108.684
H8 C2 H9 107.366 H10 C3 H11 106.918
H12 C4 H13 107.457 H14 C5 H15 107.055
H16 C6 H17 107.407 H18 C7 H19 107.548

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