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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
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 |
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Maximum atom distance is 5.2257Å
between atoms H10 and H17.
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 |
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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.