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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/TZVP


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 -0.7978 -1.2147 -0.4778   -1.0128 -1.0543 -0.4505
C2 -1.7026 -0.2094 -0.0385   -1.7125 0.1062 -0.0192
C3 -1.0650 1.1164 0.4034   -0.8371 1.2986 0.3949
C4 0.1919 1.5267 -0.3781   0.4640 1.4599 -0.4048
C5 1.4703 0.8428 0.1302   1.6014 0.5603 0.1028
C6 1.5511 -0.6685 -0.1089   1.4007 -0.9434 -0.1123
C7 0.3331 -1.4676 0.3503   0.0625 -1.4986 0.3712
H8 -2.3520 -0.0398 -0.8996   -2.3302 0.3797 -0.8769
H9 -2.3314 -0.5991 0.7750   -2.3922 -0.1498 0.8063
H10 -1.8357 1.8875 0.3067   -1.4544 2.1967 0.2928
H11 -0.8151 1.0789 1.4684   -0.5855 1.2312 1.4580
H12 0.0545 1.3244 -1.4451   0.2790 1.2710 -1.4670
H13 0.3243 2.6081 -0.2814   0.7937 2.4999 -0.3270
H14 2.3397 1.3148 -0.3376   2.5369 0.8579 -0.3808
H15 1.5603 1.0428 1.2048   1.7396 0.7559 1.1731
H16 1.6824 -0.8682 -1.1770   1.4802 -1.1792 -1.1782
H17 2.4396 -1.0653 0.3954   2.2074 -1.4893 0.3901
H18 0.1005 -1.2730 1.4057   -0.1177 -1.2495 1.4253
H19 0.5424 -2.5360 0.2567   0.0712 -2.5885 0.2931
Atom - Atom Distances (Å)
  O1 C2 C3 C4 C5 C6 C7 H8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18 H19
O1 1.4221 2.5064 2.9162 3.1220 2.4396 1.4243 1.9934 2.0737 3.3640 3.0081 2.8477 3.9889 4.0326 3.6727 2.6000 3.3563 2.0876 2.0203
C2 1.4221 1.5361 2.5920 3.3471 3.2867 2.4246 1.0917 1.0995 2.1293 2.1721 2.7237 3.4793 4.3305 3.7096 3.6316 4.2519 2.5433 3.2466
C3 2.5064 1.5361 1.5358 2.5646 3.2081 2.9384 2.1659 2.1645 1.0945 1.0946 2.1710 2.1503 3.4900 2.7459 3.7395 4.1281 2.8412 3.9931
C4 2.9162 2.5920 1.5358 1.5364 2.5959 3.0848 3.0327 3.4951 2.1702 2.1503 1.0947 1.0938 2.1587 2.1477 2.9318 3.5169 3.3209 4.1269
C5 3.1220 3.3471 2.5646 1.5364 1.5322 2.5845 4.0558 4.1168 3.4716 2.6589 2.1721 2.1446 1.0943 1.0968 2.1637 2.1565 2.8249 3.5061
C6 2.4396 3.2867 3.2081 2.5959 1.5322 1.5274 4.0317 3.9824 4.2633 3.3377 2.8279 3.5030 2.1466 2.1574 1.0945 1.0959 2.1826 2.1537
C7 1.4243 2.4246 2.9384 3.0848 2.5845 1.5274 3.2879 2.8344 3.9953 3.0088 3.3312 4.1244 3.4988 2.9221 2.1243 2.1450 1.0981 1.0927
H8 1.9934 1.0917 2.1659 3.0327 4.0558 4.0317 3.2879 1.7656 2.3316 3.0366 2.8196 3.8152 4.9156 4.5724 4.1279 5.0683 3.5847 3.9932
H9 2.0737 1.0995 2.1645 3.4951 4.1168 3.9824 2.8344 1.7656 2.5785 2.3655 3.7844 4.2959 5.1692 4.2457 4.4713 4.8087 2.6012 3.5041
H10 3.3640 2.1293 1.0945 2.1702 3.4716 4.2633 3.9953 2.3316 2.5785 1.7450 2.6379 2.3517 4.2634 3.6129 4.7087 5.1966 3.8660 5.0225
H11 3.0081 2.1721 1.0946 2.1503 2.6589 3.3377 3.0088 3.0366 2.3655 1.7450 3.0504 2.5882 3.6428 2.3903 4.1263 4.0425 2.5246 4.0470
H12 2.8477 2.7237 2.1710 1.0947 2.1721 2.8279 3.3312 2.8196 3.7844 2.6379 3.0504 1.7534 2.5394 3.0609 2.7440 3.8453 3.8569 4.2470
H13 3.9889 3.4793 2.1503 1.0938 2.1446 3.5030 4.1244 3.8152 4.2959 2.3517 2.5882 1.7534 2.3954 2.4874 3.8381 4.2926 4.2379 5.1767
H14 4.0326 4.3305 3.4900 2.1587 1.0943 2.1466 3.4988 4.9156 5.1692 4.2634 3.6428 2.5394 2.3954 1.7494 2.4295 2.4924 3.8406 4.2909
H15 3.6727 3.7096 2.7459 2.1477 1.0968 2.1574 2.9221 4.5724 4.2457 3.6129 2.3903 3.0609 2.4874 1.7494 3.0562 2.4233 2.7449 3.8396
H16 2.6000 3.6316 3.7395 2.9318 2.1637 1.0945 2.1243 4.1279 4.4713 4.7087 4.1263 2.7440 3.8381 2.4295 3.0562 1.7563 3.0556 2.4771
H17 3.3563 4.2519 4.1281 3.5169 2.1565 1.0959 2.1450 5.0683 4.8087 5.1966 4.0425 3.8453 4.2926 2.4924 2.4233 1.7563 2.5564 2.4044
H18 2.0876 2.5433 2.8412 3.3209 2.8249 2.1826 1.0981 3.5847 2.6012 3.8660 2.5246 3.8569 4.2379 3.8406 2.7449 3.0556 2.5564 1.7637
H19 2.0203 3.2466 3.9931 4.1269 3.5061 2.1537 1.0927 3.9932 3.5041 5.0225 4.0470 4.2470 5.1767 4.2909 3.8396 2.4771 2.4044 1.7637
Maximum atom distance is 5.1966Å 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 115.776 O1 C7 C6 111.434
C2 O1 C7 116.811 C2 C3 C4 115.084
C3 C4 C5 113.185 C4 C5 C6 115.550
C5 C6 C7 115.281
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C2 H8 104.156 O1 C2 H9 109.989
O1 C7 H18 111.051 O1 C7 H19 106.014
C2 C3 H10 106.879 C2 C3 H11 110.184
C3 C2 H8 109.863 C3 C2 H9 109.301
C3 C4 H12 110.119 C3 C4 H13 108.557
C4 C3 H10 110.064 C4 C3 H11 108.510
C4 C5 H14 109.127 C4 C5 H15 108.135
C5 C4 H12 110.159 C5 C4 H13 108.067
C5 C6 H16 109.791 C5 C6 H17 109.152
C6 C5 H14 108.472 C6 C5 H15 109.175
C6 C7 H18 111.418 C6 C7 H19 109.450
C7 C6 H16 107.071 C7 C6 H17 108.586
H8 C2 H9 107.362 H10 C3 H11 105.715
H12 C4 H13 106.498 H14 C5 H15 105.962
H16 C6 H17 106.600 H18 C7 H19 107.229

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