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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

PBEPBEultrafine/6-31G**


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 -0.7962 -1.2090 -0.4962   -1.0071 -1.0529 -0.4679
C2 -1.7024 -0.2109 -0.0327   -1.7128 0.0990 -0.0126
C3 -1.0636 1.1215 0.4085   -0.8390 1.3008 0.3998
C4 0.1928 1.5251 -0.3857   0.4594 1.4594 -0.4132
C5 1.4751 0.8422 0.1288   1.6042 0.5643 0.1002
C6 1.5542 -0.6750 -0.1014   1.4058 -0.9456 -0.1052
C7 0.3231 -1.4671 0.3551   0.0581 -1.4959 0.3767
H8 -2.3706 -0.0380 -0.8943   -2.3498 0.3768 -0.8705
H9 -2.3314 -0.6076 0.7948   -2.3925 -0.1655 0.8276
H10 -1.8420 1.9017 0.3221   -1.4651 2.2072 0.3079
H11 -0.8014 1.0821 1.4823   -0.5746 1.2308 1.4716
H12 0.0494 1.3064 -1.4600   0.2655 1.2543 -1.4822
H13 0.3281 2.6183 -0.3040   0.7904 2.5114 -0.3513
H14 2.3556 1.3166 -0.3414   2.5497 0.8651 -0.3865
H15 1.5623 1.0501 1.2136   1.7411 0.7691 1.1805
H16 1.6844 -0.8832 -1.1793   1.4828 -1.1898 -1.1805
H17 2.4505 -1.0776 0.4076   2.2213 -1.4955 0.4018
H18 0.0796 -1.2612 1.4184   -0.1309 -1.2337 1.4387
H19 0.5297 -2.5499 0.2739   0.0652 -2.5992 0.3117
Atom - Atom Distances (Å)
  O1 C2 C3 C4 C5 C6 C7 H8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18 H19
O1 1.4255 2.5141 2.9095 3.1236 2.4424 1.4297 2.0022 2.0941 3.3822 3.0272 2.8233 3.9936 4.0418 3.6864 2.5934 3.3726 2.1060 2.0369
C2 1.4255 1.5420 2.5942 3.3513 3.2902 2.4147 1.1040 1.1126 2.1468 2.1861 2.7218 3.4929 4.3469 3.7150 3.6382 4.2651 2.5267 3.2476
C3 2.5141 1.5420 1.5402 2.5693 3.2157 2.9372 2.1794 2.1786 1.1054 1.1061 2.1827 2.1645 3.5059 2.7475 3.7538 4.1455 2.8292 4.0045
C4 2.9095 2.5942 1.5402 1.5412 2.6028 3.0853 3.0451 3.5090 2.1870 2.1619 1.1057 1.1045 2.1732 2.1584 2.9418 3.5355 3.3213 4.1417
C5 3.1236 3.3513 2.5693 1.5412 1.5367 2.5906 4.0756 4.1273 3.4875 2.6593 2.1846 2.1581 1.1051 1.1080 2.1753 2.1714 2.8346 3.5244
C6 2.4424 3.2902 3.2157 2.6028 1.5367 1.5334 4.0544 3.9882 4.2840 3.3384 2.8348 3.5199 2.1601 2.1692 1.1054 1.1065 2.1973 2.1693
C7 1.4297 2.4147 2.9372 3.0853 2.5906 1.5334 3.2954 2.8246 4.0047 3.0057 3.3260 4.1382 3.5164 2.9341 2.1326 2.1633 1.1101 1.1053
H8 2.0022 1.1040 2.1794 3.0451 4.0756 4.0544 3.2954 1.7830 2.3498 3.0603 2.8255 3.8323 4.9474 4.5929 4.1519 5.1008 3.5845 4.0108
H9 2.0941 1.1126 2.1786 3.5090 4.1273 3.9882 2.8246 1.7830 2.5999 2.3809 3.7968 4.3228 5.1924 4.2525 4.4832 4.8205 2.5747 3.4971
H10 3.3822 2.1468 1.1054 2.1870 3.4875 4.2840 4.0047 2.3498 2.5999 1.7608 2.6660 2.3695 4.2897 3.6206 4.7376 5.2257 3.8598 5.0442
H11 3.0272 2.1861 1.1061 2.1619 2.6593 3.3384 3.0057 3.0603 2.3809 1.7608 3.0710 2.6127 3.6534 2.3791 4.1383 4.0490 2.5043 4.0526
H12 2.8233 2.7218 2.1827 1.1057 2.1846 2.8348 3.3260 2.8255 3.7968 2.6660 3.0710 1.7705 2.5631 3.0826 2.7471 3.8648 3.8573 4.2554
H13 3.9936 3.4929 2.1645 1.1045 2.1581 3.5199 4.1382 3.8323 4.3228 2.3695 2.6127 1.7705 2.4096 2.5071 3.8556 4.3209 4.2519 5.2043
H14 4.0418 4.3469 3.5059 2.1732 1.1051 2.1601 3.5164 4.9474 5.1924 4.2897 3.6534 2.5631 2.4096 1.7659 2.4478 2.5104 3.8629 4.3200
H15 3.6864 3.7150 2.7475 2.1584 1.1080 2.1692 2.9341 4.5929 4.2525 3.6206 2.3791 3.0826 2.5071 1.7659 3.0787 2.4425 2.7536 3.8612
H16 2.5934 3.6382 3.7538 2.9418 2.1753 1.1054 2.1326 4.1519 4.4832 4.7376 4.1383 2.7471 3.8556 2.4478 3.0787 1.7727 3.0767 2.4946
H17 3.3726 4.2651 4.1455 3.5355 2.1714 1.1065 2.1633 5.1008 4.8205 5.2257 4.0490 3.8648 4.3209 2.5104 2.4425 1.7727 2.5839 2.4238
H18 2.1060 2.5267 2.8292 3.3213 2.8346 2.1973 1.1101 3.5845 2.5747 3.8598 2.5043 3.8573 4.2519 3.8629 2.7536 3.0767 2.5839 1.7814
H19 2.0369 3.2476 4.0045 4.1417 3.5244 2.1693 1.1053 4.0108 3.4971 5.0442 4.0526 4.2554 5.2043 4.3200 3.8612 2.4946 2.4238 1.7814
Maximum atom distance is 5.2257Å 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 115.764 O1 C7 C6 110.976
C2 O1 C7 115.499 C2 C3 C4 114.634
C3 C4 C5 112.987 C4 C5 C6 115.485
C5 C6 C7 115.093
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C2 H8 103.929 O1 C2 H9 110.586
O1 C7 H18 111.412 O1 C7 H19 106.226
C2 C3 H10 107.211 C2 C3 H11 110.195
C3 C2 H8 109.791 C3 C2 H9 109.237
C3 C4 H12 110.081 C3 C4 H13 108.733
C4 C3 H10 110.436 C4 C3 H11 108.449
C4 C5 H14 109.309 C4 C5 H15 108.012
C5 C4 H12 110.161 C5 C4 H13 108.176
C5 C6 H16 109.764 C5 C6 H17 109.390
C6 C5 H14 108.603 C6 C5 H15 109.141
C6 C7 H18 111.436 C6 C7 H19 109.521
C7 C6 H16 106.710 C7 C6 H17 108.988
H8 C2 H9 107.106 H10 C3 H11 105.535
H12 C4 H13 106.464 H14 C5 H15 105.864
H16 C6 H17 106.534 H18 C7 H19 107.043

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