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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

B3LYP/CEP-121G


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 -0.7440 -1.2824 -0.4815   -0.9525 -1.1475 -0.4541
C2 -1.7312 -0.2882 -0.0395   -1.7554 0.0039 -0.0204
C3 -1.1431 1.0783 0.4121   -0.9429 1.2599 0.4037
C4 0.1085 1.5496 -0.3859   0.3609 1.5039 -0.4123
C5 1.4405 0.9315 0.1356   1.5769 0.6802 0.1082
C6 1.6123 -0.5908 -0.1212   1.4899 -0.8531 -0.1248
C7 0.4416 -1.4739 0.3683   0.1939 -1.5212 0.3890
H8 -2.3711 -0.1566 -0.9202   -2.3740 0.2272 -0.8978
H9 -2.3460 -0.7177 0.7709   -2.4242 -0.3049 0.8022
H10 -1.9498 1.8223 0.3156   -1.6154 2.1264 0.3016
H11 -0.8872 1.0473 1.4827   -0.6840 1.2025 1.4725
H12 -0.0192 1.3212 -1.4549   0.1853 1.2841 -1.4763
H13 0.1845 2.6444 -0.3019   0.6192 2.5718 -0.3470
H14 2.2874 1.4593 -0.3300   2.4947 1.0523 -0.3730
H15 1.5132 1.1287 1.2192   1.6934 0.8787 1.1878
H16 1.7265 -0.7754 -1.1997   1.5599 -1.0703 -1.2010
H17 2.5415 -0.9356 0.3624   2.3540 -1.3408 0.3567
H18 0.1997 -1.2826 1.4281   -0.0011 -1.2765 1.4474
H19 0.7016 -2.5347 0.2641   0.2724 -2.6120 0.3001
Atom - Atom Distances (Å)
  O1 C2 C3 C4 C5 C6 C7 H8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18 H19
O1 1.4692 2.5556 2.9591 3.1708 2.4820 1.4712 2.0267 2.1105 3.4247 3.0506 2.8726 4.0391 4.0901 3.7150 2.6222 3.4099 2.1301 2.0528
C2 1.4692 1.5547 2.6234 3.4026 3.3582 2.5086 1.0965 1.1042 2.1513 2.1939 2.7431 3.5127 4.3917 3.7575 3.6795 4.3401 2.6213 3.3253
C3 2.5556 1.5547 1.5574 2.6025 3.2654 3.0045 2.1927 2.1912 1.1016 1.1012 2.1927 2.1737 3.5304 2.7767 3.7774 4.1994 2.9000 4.0594
C4 2.9591 2.6234 1.5574 1.5582 2.6292 3.1339 3.0570 3.5360 2.1916 2.1760 1.1005 1.1007 2.1814 2.1741 2.9472 3.5575 3.3646 4.1780
C5 3.1708 3.4026 2.6025 1.5582 1.5533 2.6149 4.1021 4.1786 3.5100 2.6918 2.1936 2.1686 1.1011 1.1038 2.1859 2.1794 2.8482 3.5463
C6 2.4820 3.3582 3.2654 2.6292 1.5533 1.5460 4.0859 4.0596 4.3246 3.3916 2.8454 3.5409 2.1684 2.1825 1.1001 1.1028 2.2078 2.1809
C7 1.4712 2.5086 3.0045 3.1339 2.6149 1.5460 3.3625 2.9162 4.0726 3.0600 3.3689 4.1804 3.5353 2.9404 2.1442 2.1679 1.1037 1.0971
H8 2.0267 1.0965 2.1927 3.0570 4.1021 4.0859 3.3625 1.7820 2.3708 3.0701 2.8287 3.8418 4.9660 4.6171 4.1534 5.1367 3.6594 4.0619
H9 2.1105 1.1042 2.1912 3.5360 4.1786 4.0596 2.9162 1.7820 2.6107 2.3979 3.8113 4.3426 5.2363 4.3016 4.5246 4.9094 2.6892 3.5841
H10 3.4247 2.1513 1.1016 2.1916 3.5100 4.3246 4.0726 2.3708 2.6107 1.7584 2.6670 2.3691 4.3014 3.6456 4.7497 5.2707 3.9368 5.1006
H11 3.0506 2.1939 1.1012 2.1760 2.6918 3.3916 3.0600 3.0701 2.3979 1.7584 3.0753 2.6237 3.6787 2.4162 4.1651 4.1161 2.5715 4.1036
H12 2.8726 2.7431 2.1927 1.1005 2.1936 2.8454 3.3689 2.8287 3.8113 2.6670 3.0753 1.7669 2.5699 3.0881 2.7402 3.8669 3.8910 4.2828
H13 4.0391 3.5127 2.1737 1.1007 2.1686 3.5409 4.1804 3.8418 4.3426 2.3691 2.6237 1.7669 2.4140 2.5252 3.8574 4.3374 4.2912 5.2355
H14 4.0901 4.3917 3.5304 2.1814 1.1011 2.1684 3.5353 4.9660 5.2363 4.3014 3.6787 2.5699 2.4140 1.7631 2.4627 2.5059 3.8687 4.3381
H15 3.7150 3.7575 2.7767 2.1741 1.1038 2.1825 2.9404 4.6171 4.3016 3.6456 2.4162 3.0881 2.5252 1.7631 3.0859 2.4603 2.7539 3.8719
H16 2.6222 3.6795 3.7774 2.9472 2.1859 1.1001 2.1442 4.1534 4.5246 4.7497 4.1651 2.7402 3.8574 2.4627 3.0859 1.7692 3.0812 2.5076
H17 3.4099 4.3401 4.1994 3.5575 2.1794 1.1028 2.1679 5.1367 4.9094 5.2707 4.1161 3.8669 4.3374 2.5059 2.4603 1.7692 2.5962 2.4397
H18 2.1301 2.6213 2.9000 3.3646 2.8482 2.2078 1.1037 3.6594 2.6892 3.9368 2.5715 3.8910 4.2912 3.8687 2.7539 3.0812 2.5962 1.7817
H19 2.0528 3.3253 4.0594 4.1780 3.5463 2.1809 1.0971 4.0619 3.5841 5.1006 4.1036 4.2828 5.2355 4.3381 3.8719 2.5076 2.4397 1.7817
Maximum atom distance is 5.2707Å 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 115.343 O1 C7 C6 110.668
C2 O1 C7 117.114 C2 C3 C4 114.905
C3 C4 C5 113.296 C4 C5 C6 115.339
C5 C6 C7 115.067
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C2 H8 103.397 O1 C2 H9 109.374
O1 C7 H18 110.827 O1 C7 H19 105.185
C2 C3 H10 106.928 C2 C3 H11 110.212
C3 C2 H8 110.400 C3 C2 H9 109.831
C3 C4 H12 109.979 C3 C4 H13 108.504
C4 C3 H10 109.834 C4 C3 H11 108.654
C4 C5 H14 109.013 C4 C5 H15 108.300
C5 C4 H12 109.994 C5 C4 H13 108.058
C5 C6 H16 109.758 C5 C6 H17 109.093
C6 C5 H14 108.346 C6 C5 H15 109.278
C6 C7 H18 111.776 C6 C7 H19 110.042
C7 C6 H16 107.046 C7 C6 H17 108.699
H8 C2 H9 108.135 H10 C3 H11 105.930
H12 C4 H13 106.771 H14 C5 H15 106.183
H16 C6 H17 106.859 H18 C7 H19 108.102

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