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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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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 |
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Maximum atom distance is 5.2001Å
between atoms H10 and H17.
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 |
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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.