return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

Geometry for C6H12O (Oxepane) 1A C1

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

TPSSh/6-31G*


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 -0.7710 -1.2051 -0.5009   0.5615 -1.3224 -0.4833
C2 -1.6994 -0.2333 -0.0339   1.6393 -0.5044 -0.0430
C3 -1.0775 1.1013 0.4156   1.2451 0.9208 0.3851
C4 0.1674 1.5185 -0.3890   0.0746 1.5183 -0.4174
C5 1.4606 0.8603 0.1278   -1.3017 1.0864 0.1226
C6 1.5634 -0.6554 -0.0984   -1.6494 -0.3968 -0.0729
C7 0.3412 -1.4573 0.3571   -0.5671 -1.3766 0.3884
H8 -2.3605 -0.0670 -0.8907   2.3090 -0.4623 -0.9081
H9 -2.3105 -0.6521 0.7833   2.1841 -1.0012 0.7773
H10 -1.8584 1.8695 0.3360   2.1385 1.5517 0.2842
H11 -0.8081 1.0553 1.4799   0.9836 0.9381 1.4523
H12 0.0238 1.2885 -1.4530   0.1676 1.2490 -1.4778
H13 0.2861 2.6069 -0.3131   0.1334 2.6129 -0.3621
H14 2.3255 1.3425 -0.3467   -2.0830 1.6929 -0.3543
H15 1.5443 1.0715 1.2047   -1.3384 1.3278 1.1957
H16 1.6985 -0.8621 -1.1680   -1.8279 -0.5984 -1.1371
H17 2.4564 -1.0386 0.4159   -2.5867 -0.6219 0.4560
H18 0.0861 -1.2476 1.4077   -0.2700 -1.1917 1.4326
H19 0.5507 -2.5303 0.2760   -0.9474 -2.4032 0.3302
Atom - Atom Distances (Å)
  O1 C2 C3 C4 C5 C6 C7 H8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18 H19
O1 1.4228 2.5007 2.8829 3.1050 2.4318 1.4271 1.9934 2.0797 3.3669 3.0057 2.7850 3.9604 4.0128 3.6677 2.5809 3.3592 2.0927 2.0265
C2 1.4228 1.5394 2.5845 3.3478 3.2906 2.4114 1.0949 1.1030 2.1410 2.1786 2.7017 3.4767 4.3336 3.7091 3.6369 4.2569 2.5090 3.2304
C3 2.5007 1.5394 1.5398 2.5657 3.2131 2.9262 2.1720 2.1748 1.0983 1.0989 2.1770 2.1581 3.4956 2.7381 3.7508 4.1313 2.8027 3.9824
C4 2.8829 2.5845 1.5398 1.5403 2.5998 3.0728 3.0259 3.4965 2.1801 2.1584 1.0980 1.0976 2.1656 2.1529 2.9357 3.5251 3.2993 4.1209
C5 3.1050 3.3478 2.5657 1.5403 1.5359 2.5840 4.0618 4.1155 3.4753 2.6482 2.1787 2.1505 1.0981 1.1005 2.1685 2.1635 2.8231 3.5137
C6 2.4318 3.2906 3.2131 2.5998 1.5359 1.5311 4.0461 3.9729 4.2746 3.3228 2.8256 3.5100 2.1527 2.1634 1.0977 1.0995 2.1911 2.1636
C7 1.4271 2.4114 2.9262 3.0728 2.5840 1.5311 3.2846 2.8038 3.9883 2.9824 3.3040 4.1195 3.5031 2.9258 2.1266 2.1571 1.1013 1.0963
H8 1.9934 1.0949 2.1720 3.0259 4.0618 4.0461 3.2846 1.7739 2.3467 3.0478 2.7998 3.8064 4.9236 4.5754 4.1455 5.0847 3.5584 3.9880
H9 2.0797 1.1030 2.1748 3.4965 4.1155 3.9729 2.8038 1.7739 2.6005 2.3786 3.7703 4.3088 5.1718 4.2435 4.4636 4.7966 2.5472 3.4600
H10 3.3669 2.1410 1.0983 2.1801 3.4753 4.2746 3.9883 2.3467 2.6005 1.7534 2.6610 2.3589 4.2719 3.6013 4.7303 5.2040 3.8270 5.0166
H11 3.0057 2.1786 1.0989 2.1584 2.6482 3.3228 2.9824 3.0478 2.3786 1.7534 3.0574 2.6115 3.6384 2.3684 4.1195 4.0216 2.4714 4.0190
H12 2.7850 2.7017 2.1770 1.0980 2.1787 2.8256 3.3040 2.7998 3.7703 2.6610 3.0574 1.7625 2.5543 3.0695 2.7407 3.8505 3.8235 4.2250
H13 3.9604 3.4767 2.1581 1.0976 2.1505 3.5100 4.1195 3.8064 4.3088 2.3589 2.6115 1.7625 2.3997 2.4988 3.8419 4.3049 4.2259 5.1777
H14 4.0128 4.3336 3.4956 2.1656 1.0981 2.1527 3.5031 4.9236 5.1718 4.2719 3.6384 2.5543 2.3997 1.7580 2.4348 2.5037 3.8472 4.3054
H15 3.6677 3.7091 2.7381 2.1529 1.1005 2.1634 2.9258 4.5754 4.2435 3.6013 2.3684 3.0695 2.4988 1.7580 3.0646 2.4304 2.7469 3.8500
H16 2.5809 3.6369 3.7508 2.9357 2.1685 1.0977 2.1266 4.1455 4.4636 4.7303 4.1195 2.7407 3.8419 2.4348 3.0646 1.7647 3.0630 2.4871
H17 3.3592 4.2569 4.1313 3.5251 2.1635 1.0995 2.1571 5.0847 4.7966 5.2040 4.0216 3.8505 4.3049 2.5037 2.4304 1.7647 2.5779 2.4241
H18 2.0927 2.5090 2.8027 3.2993 2.8231 2.1911 1.1013 3.5584 2.5472 3.8270 2.4714 3.8235 4.2259 3.8472 2.7469 3.0630 2.5779 1.7726
H19 2.0265 3.2304 3.9824 4.1209 3.5137 2.1636 1.0963 3.9880 3.4600 5.0166 4.0190 4.2250 5.1777 4.3054 3.8500 2.4871 2.4241 1.7726
Maximum atom distance is 5.2040Å 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 115.110 O1 C7 C6 110.529
C2 O1 C7 115.584 C2 C3 C4 114.137
C3 C4 C5 112.811 C4 C5 C6 115.368
C5 C6 C7 114.810
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C2 H8 103.937 O1 C2 H9 110.205
O1 C7 H18 111.065 O1 C7 H19 106.109
C2 C3 H10 107.336 C2 C3 H11 110.216
C3 C2 H8 109.923 C3 C2 H9 109.674
C3 C4 H12 110.108 C3 C4 H13 108.665
C4 C3 H10 110.337 C4 C3 H11 108.612
C4 C5 H14 109.186 C4 C5 H15 108.067
C5 C4 H12 110.212 C5 C4 H13 108.045
C5 C6 H16 109.729 C5 C6 H17 109.235
C6 C5 H14 108.482 C6 C5 H15 109.171
C6 C7 H18 111.647 C6 C7 H19 109.758
C7 C6 H16 106.827 C7 C6 H17 109.066
H8 C2 H9 107.627 H10 C3 H11 105.886
H12 C4 H13 106.784 H14 C5 H15 106.182
H16 C6 H17 106.867 H18 C7 H19 107.531

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