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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

HF/6-31G(2df,p)


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 -0.7509 -1.2021 -0.4745   0.5157 -1.3263 -0.4571
C2 -1.6833 -0.2580 -0.0441   1.6080 -0.5600 -0.0503
C3 -1.0942 1.0849 0.4039   1.2768 0.8750 0.3766
C4 0.1533 1.5242 -0.3740   0.1221 1.5201 -0.4011
C5 1.4456 0.8698 0.1321   -1.2625 1.1199 0.1255
C6 1.5606 -0.6385 -0.1057   -1.6514 -0.3464 -0.0837
C7 0.3533 -1.4539 0.3438   -0.6077 -1.3595 0.3729
H8 -2.3347 -0.0997 -0.8966   2.2690 -0.5371 -0.9099
H9 -2.2955 -0.6707 0.7591   2.1431 -1.0632 0.7564
H10 -1.8795 1.8299 0.2998   2.1830 1.4631 0.2536
H11 -0.8515 1.0558 1.4638   1.0431 0.9084 1.4385
H12 0.0214 1.3239 -1.4349   0.2051 1.2812 -1.4590
H13 0.2620 2.6010 -0.2716   0.2114 2.6003 -0.3179
H14 2.2965 1.3570 -0.3379   -2.0155 1.7454 -0.3480
H15 1.5334 1.0713 1.1994   -1.3019 1.3520 1.1894
H16 1.6995 -0.8321 -1.1668   -1.8335 -0.5295 -1.1401
H17 2.4478 -1.0113 0.4030   -2.5866 -0.5432 0.4376
H18 0.1183 -1.2679 1.3918   -0.3326 -1.2015 1.4157
H19 0.5783 -2.5118 0.2505   -1.0218 -2.3604 0.3006
Atom - Atom Distances (Å)
  O1 C2 C3 C4 C5 C6 C7 H8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18 H19
O1 1.3949 2.4738 2.8741 3.0798 2.4076 1.3972 1.9753 2.0469 3.3265 2.9774 2.8106 3.9408 3.9817 3.6315 2.5730 3.3224 2.0598 2.0019
C2 1.3949 1.5333 2.5803 3.3306 3.2667 2.3933 1.0846 1.0909 2.1251 2.1660 2.7098 3.4655 4.3051 3.6960 3.6101 4.2229 2.5154 3.2064
C3 2.4738 1.5333 1.5344 2.5633 3.2059 2.9231 2.1526 2.1567 1.0874 1.0878 2.1640 2.1433 3.4816 2.7455 3.7345 4.1158 2.8252 3.9695
C4 2.8741 2.5803 1.5344 1.5344 2.5942 3.0699 3.0167 3.4782 2.1632 2.1463 1.0877 1.0870 2.1501 2.1414 2.9277 3.5068 3.3038 4.1061
C5 3.0798 3.3306 2.5633 1.5344 1.5313 2.5763 4.0359 4.0941 3.4649 2.6617 2.1657 2.1356 1.0874 1.0896 2.1559 2.1486 2.8139 3.4930
C6 2.4076 3.2667 3.2059 2.5942 1.5313 1.5246 4.0111 3.9520 4.2534 3.3395 2.8261 3.4940 2.1396 2.1511 1.0875 1.0886 2.1723 2.1449
C7 1.3972 2.3933 2.9231 3.0699 2.5763 1.5246 3.2554 2.7932 3.9712 3.0007 3.3151 4.1023 3.4845 2.9156 2.1167 2.1416 1.0900 1.0856
H8 1.9753 1.0846 2.1526 3.0167 4.0359 4.0111 3.2554 1.7518 2.3156 3.0178 2.8049 3.7983 4.8870 4.5527 4.1090 5.0391 3.5523 3.9521
H9 2.0469 1.0909 2.1567 3.4782 4.0941 3.9520 2.7932 1.7518 2.5762 2.3585 3.7630 4.2786 5.1382 4.2295 4.4379 4.7688 2.5658 3.4507
H10 3.3265 2.1251 1.0874 2.1632 3.4649 4.2534 3.9712 2.3156 2.5762 1.7352 2.6227 2.3467 4.2508 3.6101 4.6953 5.1777 3.8444 4.9893
H11 2.9774 2.1660 1.0878 2.1463 2.6617 3.3395 3.0007 3.0178 2.3585 1.7352 3.0392 2.5766 3.6397 2.3996 4.1221 4.0353 2.5190 4.0304
H12 2.8106 2.7098 2.1640 1.0877 2.1657 2.8261 3.3151 2.8049 3.7630 2.6227 3.0392 1.7442 2.5260 3.0479 2.7452 3.8365 3.8363 4.2265
H13 3.9408 3.4655 2.1433 1.0870 2.1356 3.4940 4.1023 3.7983 4.2786 2.3467 2.5766 1.7442 2.3856 2.4739 3.8280 4.2757 4.2137 5.1490
H14 3.9817 4.3051 3.4816 2.1501 1.0874 2.1396 3.4845 4.8870 5.1382 4.2508 3.6397 2.5260 2.3856 1.7399 2.4157 2.4861 3.8245 4.2739
H15 3.6315 3.6960 2.7455 2.1414 1.0896 2.1511 2.9156 4.5527 4.2295 3.6101 2.3996 3.0479 2.4739 1.7399 3.0412 2.4098 2.7407 3.8276
H16 2.5730 3.6101 3.7345 2.9277 2.1559 1.0875 2.1167 4.1090 4.4379 4.6953 4.1221 2.7452 3.8280 2.4157 3.0412 1.7483 3.0392 2.4671
H17 3.3224 4.2229 4.1158 3.5068 2.1486 1.0886 2.1416 5.0391 4.7688 5.1777 4.0353 3.8365 4.2757 2.4861 2.4098 1.7483 2.5437 2.4020
H18 2.0598 2.5154 2.8252 3.3038 2.8139 2.1723 1.0900 3.5523 2.5658 3.8444 2.5190 3.8363 4.2137 3.8245 2.7407 3.0392 2.5437 1.7497
H19 2.0019 3.2064 3.9695 4.1061 3.4930 2.1449 1.0856 3.9521 3.4507 4.9893 4.0304 4.2265 5.1490 4.2739 3.8276 2.4671 2.4020 1.7497
Maximum atom distance is 5.1777Å 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 115.220 O1 C7 C6 110.901
C2 O1 C7 118.000 C2 C3 C4 114.519
C3 C4 C5 113.292 C4 C5 C6 115.602
C5 C6 C7 114.929
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C2 H8 104.932 O1 C2 H9 110.260
O1 C7 H18 111.220 O1 C7 H19 106.805
C2 C3 H10 107.136 C2 C3 H11 110.300
C3 C2 H8 109.424 C3 C2 H9 109.378
C3 C4 H12 110.069 C3 C4 H13 108.492
C4 C3 H10 110.027 C4 C3 H11 108.676
C4 C5 H14 108.989 C4 C5 H15 108.186
C5 C4 H12 110.200 C5 C4 H13 107.889
C5 C6 H16 109.663 C5 C6 H17 109.021
C6 C5 H14 108.385 C6 C5 H15 109.161
C6 C7 H18 111.283 C6 C7 H19 109.369
C7 C6 H16 107.076 C7 C6 H17 108.935
H8 C2 H9 107.270 H10 C3 H11 105.828
H12 C4 H13 106.642 H14 C5 H15 106.109
H16 C6 H17 106.915 H18 C7 H19 107.073

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