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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

HSEh1PBE/cc-pVDZ


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 -0.7752 -1.1986 -0.4916   0.5470 -1.3247 -0.4743
C2 -1.6874 -0.2269 -0.0333   1.6207 -0.5211 -0.0414
C3 -1.0681 1.1021 0.4045   1.2496 0.9037 0.3755
C4 0.1776 1.5146 -0.3814   0.0876 1.5153 -0.4088
C5 1.4566 0.8475 0.1290   -1.2834 1.0929 0.1235
C6 1.5491 -0.6584 -0.0997   -1.6418 -0.3769 -0.0758
C7 0.3318 -1.4537 0.3491   -0.5786 -1.3663 0.3792
H8 -2.3586 -0.0607 -0.8908   2.3016 -0.4906 -0.9068
H9 -2.3101 -0.6340 0.7905   2.1708 -1.0169 0.7854
H10 -1.8523 1.8729 0.3147   2.1561 1.5226 0.2653
H11 -0.8094 1.0706 1.4778   1.0007 0.9370 1.4512
H12 0.0374 1.2993 -1.4555   0.1763 1.2599 -1.4797
H13 0.3032 2.6066 -0.2974   0.1569 2.6137 -0.3448
H14 2.3312 1.3294 -0.3400   -2.0645 1.7130 -0.3481
H15 1.5431 1.0571 1.2120   -1.3201 1.3333 1.2030
H16 1.6836 -0.8646 -1.1760   -1.8219 -0.5750 -1.1468
H17 2.4458 -1.0526 0.4102   -2.5883 -0.5982 0.4481
H18 0.0854 -1.2541 1.4109   -0.2897 -1.1947 1.4352
H19 0.5446 -2.5324 0.2669   -0.9787 -2.3919 0.3191
Atom - Atom Distances (Å)
  O1 C2 C3 C4 C5 C6 C7 H8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18 H19
O1 1.4093 2.4863 2.8776 3.0907 2.4182 1.4132 1.9903 2.0781 3.3532 3.0048 2.7980 3.9598 4.0079 3.6557 2.5741 3.3480 2.0888 2.0239
C2 1.4093 1.5302 2.5753 3.3265 3.2658 2.3934 1.1016 1.1100 2.1348 2.1767 2.7068 3.4729 4.3203 3.6926 3.6161 4.2381 2.5067 3.2229
C3 2.4863 1.5302 1.5295 2.5525 3.1943 2.9147 2.1668 2.1692 1.1032 1.1045 2.1727 2.1533 3.4873 2.7336 3.7334 4.1219 2.8099 3.9786
C4 2.8776 2.5753 1.5295 1.5302 2.5850 3.0607 3.0287 3.4897 2.1756 2.1512 1.1044 1.1025 2.1620 2.1477 2.9257 3.5159 3.2994 4.1149
C5 3.0907 3.3265 2.5525 1.5302 1.5260 2.5709 4.0523 4.1013 3.4691 2.6465 2.1746 2.1463 1.1032 1.1065 2.1647 2.1606 2.8179 3.5035
C6 2.4182 3.2658 3.1943 2.5850 1.5260 1.5219 4.0315 3.9607 4.2601 3.3227 2.8206 3.5002 2.1495 2.1595 1.1040 1.1043 2.1862 2.1576
C7 1.4132 2.3934 2.9147 3.0607 2.5709 1.5219 3.2735 2.8011 3.9796 2.9914 3.3049 4.1116 3.4955 2.9182 2.1214 2.1526 1.1082 1.1025
H8 1.9903 1.1016 2.1668 3.0287 4.0523 4.0315 3.2735 1.7769 2.3341 3.0480 2.8124 3.8147 4.9224 4.5710 4.1313 5.0752 3.5630 3.9847
H9 2.0781 1.1100 2.1692 3.4897 4.1013 3.9607 2.8011 1.7769 2.5923 2.3728 3.7806 4.3029 5.1648 4.2290 4.4576 4.7894 2.5511 3.4681
H10 3.3532 2.1348 1.1032 2.1756 3.4691 4.2601 3.9796 2.3341 2.5923 1.7562 2.6521 2.3578 4.2692 3.6055 4.7136 5.2001 3.8385 5.0153
H11 3.0048 2.1767 1.1045 2.1512 2.6465 3.3227 2.9914 3.0480 2.3728 1.7562 3.0616 2.5978 3.6379 2.3675 4.1234 4.0304 2.4919 4.0350
H12 2.7980 2.7068 2.1727 1.1044 2.1746 2.8206 3.3049 2.8124 3.7806 2.6521 3.0616 1.7666 2.5508 3.0726 2.7332 3.8486 3.8390 4.2315
H13 3.9598 3.4729 2.1533 1.1025 2.1463 3.5002 4.1116 3.8147 4.3029 2.3578 2.5978 1.7666 2.3971 2.4933 3.8375 4.2990 4.2274 5.1755
H14 4.0079 4.3203 3.4873 2.1620 1.1032 2.1495 3.4955 4.9224 5.1648 4.2692 3.6379 2.5508 2.3971 1.7618 2.4355 2.5000 3.8450 4.2981
H15 3.6557 3.6926 2.7336 2.1477 1.1065 2.1595 2.9182 4.5710 4.2290 3.6055 2.3675 3.0726 2.4933 1.7618 3.0684 2.4307 2.7397 3.8437
H16 2.5741 3.6161 3.7334 2.9257 2.1647 1.1040 2.1214 4.1313 4.4576 4.7136 4.1234 2.7332 3.8375 2.4355 3.0684 1.7697 3.0656 2.4821
H17 3.3480 4.2381 4.1219 3.5159 2.1606 1.1043 2.1526 5.0752 4.7894 5.2001 4.0304 3.8486 4.2990 2.5000 2.4307 1.7697 2.5717 2.4134
H18 2.0888 2.5067 2.8099 3.2994 2.8179 2.1862 1.1082 3.5630 2.5511 3.8385 2.4919 3.8390 4.2274 3.8450 2.7397 3.0656 2.5717 1.7758
H19 2.0239 3.2229 3.9786 4.1149 3.5035 2.1576 1.1025 3.9847 3.4681 5.0153 4.0350 4.2315 5.1755 4.2981 3.8437 2.4821 2.4134 1.7758
Maximum atom distance is 5.2001Å 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 115.461 O1 C7 C6 110.902
C2 O1 C7 115.980 C2 C3 C4 114.633
C3 C4 C5 113.072 C4 C5 C6 115.521
C5 C6 C7 115.028
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C2 H8 104.200 O1 C2 H9 110.589
O1 C7 H18 111.304 O1 C7 H19 106.471
C2 C3 H10 107.209 C2 C3 H11 110.368
C3 C2 H8 109.769 C3 C2 H9 109.465
C3 C4 H12 110.107 C3 C4 H13 108.713
C4 C3 H10 110.408 C4 C3 H11 108.430
C4 C5 H14 109.299 C4 C5 H15 108.012
C5 C4 H12 110.212 C5 C4 H13 108.127
C5 C6 H16 109.744 C5 C6 H17 109.410
C6 C5 H14 108.618 C6 C5 H15 109.199
C6 C7 H18 111.487 C6 C7 H19 109.567
C7 C6 H16 106.699 C7 C6 H17 109.071
H8 C2 H9 106.927 H10 C3 H11 105.401
H12 C4 H13 106.356 H14 C5 H15 105.751
H16 C6 H17 106.530 H18 C7 H19 106.893

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