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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
PBE1PBE/STO-3G
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
-0.8935 |
-1.1749 |
-0.5458 |
|
0.6734 |
-1.3201 |
-0.5294 |
| C2 |
-1.7192 |
-0.1150 |
0.0146 |
|
1.6743 |
-0.4074 |
0.0041 |
| C3 |
-0.9875 |
1.2132 |
0.4013 |
|
1.1848 |
1.0331 |
0.3702 |
| C4 |
0.2961 |
1.4933 |
-0.4217 |
|
-0.0407 |
1.5142 |
-0.4485 |
| C5 |
1.5379 |
0.7604 |
0.1463 |
|
-1.3834 |
1.0151 |
0.1428 |
| C6 |
1.5283 |
-0.7684 |
-0.0862 |
|
-1.6380 |
-0.4967 |
-0.0598 |
| C7 |
0.2155 |
-1.4787 |
0.3585 |
|
-0.4615 |
-1.4133 |
0.3888 |
| H8 |
-2.4599 |
0.0983 |
-0.7792 |
|
2.4320 |
-0.3385 |
-0.7993 |
| H9 |
-2.2809 |
-0.4756 |
0.9046 |
|
2.1754 |
-0.8429 |
0.8967 |
| H10 |
-1.7023 |
2.0378 |
0.2608 |
|
2.0286 |
1.7205 |
0.2083 |
| H11 |
-0.7257 |
1.1951 |
1.4694 |
|
0.9351 |
1.0793 |
1.4404 |
| H12 |
0.1387 |
1.2058 |
-1.4722 |
|
0.0540 |
1.1852 |
-1.4944 |
| H13 |
0.4951 |
2.5757 |
-0.4018 |
|
-0.0514 |
2.6148 |
-0.4483 |
| H14 |
2.4448 |
1.1769 |
-0.3187 |
|
-2.2106 |
1.5724 |
-0.3234 |
| H15 |
1.6045 |
0.9668 |
1.2258 |
|
-1.4023 |
1.2491 |
1.2186 |
| H16 |
1.6715 |
-0.9755 |
-1.1576 |
|
-1.8260 |
-0.6954 |
-1.1259 |
| H17 |
2.3747 |
-1.2217 |
0.4531 |
|
-2.5437 |
-0.7886 |
0.4944 |
| H18 |
-0.0173 |
-1.2415 |
1.4152 |
|
-0.1803 |
-1.2005 |
1.4389 |
| H19 |
0.3787 |
-2.5729 |
0.2897 |
|
-0.8103 |
-2.4643 |
0.3426 |
Atom - Atom Distances (Å)
| |
O1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
H19 |
| O1 |
|
1.4558 |
2.5707 |
2.9240 |
3.1837 |
2.4983 |
1.4628 |
2.0320 |
2.1254 |
3.4097 |
3.1154 |
2.7552 |
4.0019 |
4.0898 |
3.7370 |
2.6445 |
3.4177 |
2.1488 |
2.0666 |
| C2 |
1.4558 |
|
1.5649 |
2.6150 |
3.3752 |
3.3141 |
2.3919 |
1.1065 |
1.1125 |
2.1669 |
2.1954 |
2.7216 |
3.5095 |
4.3725 |
3.6992 |
3.6894 |
4.2634 |
2.4753 |
3.2432 |
| C3 |
2.5707 |
1.5649 |
|
1.5503 |
2.5783 |
3.2394 |
2.9488 |
2.1920 |
2.1859 |
1.1003 |
1.0999 |
2.1860 |
2.1679 |
3.5072 |
2.7311 |
3.7804 |
4.1516 |
2.8275 |
4.0266 |
| C4 |
2.9240 |
2.6150 |
1.5503 |
|
1.5498 |
2.5973 |
3.0738 |
3.1096 |
3.5038 |
2.1808 |
2.1701 |
1.1005 |
1.1007 |
2.1743 |
2.1687 |
2.9204 |
3.5294 |
3.3093 |
4.1288 |
| C5 |
3.1837 |
3.3752 |
2.5783 |
1.5498 |
|
1.5464 |
2.6090 |
4.1566 |
4.0848 |
3.4848 |
2.6577 |
2.1853 |
2.1640 |
1.1010 |
1.1011 |
2.1752 |
2.1732 |
2.8348 |
3.5320 |
| C6 |
2.4983 |
3.3141 |
3.2394 |
2.5973 |
1.5464 |
|
1.5574 |
4.1397 |
3.9468 |
4.2932 |
3.3698 |
2.7838 |
3.5142 |
2.1629 |
2.1766 |
1.1007 |
1.1012 |
2.2061 |
2.1723 |
| C7 |
1.4628 |
2.3919 |
2.9488 |
3.0738 |
2.6090 |
1.5574 |
| 3.3074 |
2.7453 |
4.0067 |
3.0445 |
3.2502 |
4.1345 |
3.5328 |
2.9431 |
2.1614 |
2.1764 |
1.1077 |
1.1084 |
| H8 |
2.0320 |
1.1065 |
2.1920 |
3.1096 |
4.1566 |
4.1397 |
3.3074 |
| 1.7880 |
2.3275 |
3.0441 |
2.9085 |
3.8746 |
5.0430 |
4.6146 |
4.2854 |
5.1608 |
3.5464 |
4.0417 |
| H9 |
2.1254 |
1.1125 |
2.1859 |
3.5038 |
4.0848 |
3.9468 |
2.7453 |
1.7880 |
| 2.6583 |
2.3513 |
3.7856 |
4.3270 |
5.1536 |
4.1569 |
4.4860 |
4.7365 |
2.4436 |
3.4424 |
| H10 |
3.4097 |
2.1669 |
1.1003 |
2.1808 |
3.4848 |
4.2932 |
4.0067 |
2.3275 |
2.6583 |
| 1.7677 |
2.6618 |
2.3574 |
4.2750 |
3.6074 |
4.7408 |
5.2233 |
3.8634 |
5.0587 |
| H11 |
3.1154 |
2.1954 |
1.0999 |
2.1701 |
2.6577 |
3.3698 |
3.0445 |
3.0441 |
2.3513 |
1.7677 |
| 3.0660 |
2.6264 |
3.6400 |
2.3540 |
4.1665 |
4.0603 |
2.5380 |
4.0999 |
| H12 |
2.7552 |
2.7216 |
2.1860 |
1.1005 |
2.1853 |
2.7838 |
3.2502 |
2.9085 |
3.7856 |
2.6618 |
3.0660 |
| 1.7746 |
2.5786 |
3.0798 |
2.6845 |
3.8209 |
3.7882 |
4.1762 |
| H13 |
4.0019 |
3.5095 |
2.1679 |
1.1007 |
2.1640 |
3.5142 |
4.1345 |
3.8746 |
4.3270 |
2.3574 |
2.6264 |
1.7746 |
| 2.4009 |
2.5433 |
3.8166 |
4.3224 |
4.2585 |
5.1961 |
| H14 |
4.0898 |
4.3725 |
3.5072 |
2.1743 |
1.1010 |
2.1629 |
3.5328 |
5.0430 |
5.1536 |
4.2750 |
3.6400 |
2.5786 |
2.4009 |
| 1.7708 |
2.4361 |
2.5207 |
3.8622 |
4.3243 |
| H15 |
3.7370 |
3.6992 |
2.7311 |
2.1687 |
1.1011 |
2.1766 |
2.9431 |
4.6146 |
4.1569 |
3.6074 |
2.3540 |
3.0798 |
2.5433 |
1.7708 |
| 3.0753 |
2.4453 |
2.7464 |
3.8611 |
| H16 |
2.6445 |
3.6894 |
3.7804 |
2.9204 |
2.1752 |
1.1007 |
2.1614 |
4.2854 |
4.4860 |
4.7408 |
4.1665 |
2.6845 |
3.8166 |
2.4361 |
3.0753 |
| 1.7746 |
3.0891 |
2.5135 |
| H17 |
3.4177 |
4.2634 |
4.1516 |
3.5294 |
2.1732 |
1.1012 |
2.1764 |
5.1608 |
4.7365 |
5.2233 |
4.0603 |
3.8209 |
4.3224 |
2.5207 |
2.4453 |
1.7746 |
| 2.5783 |
2.4158 |
| H18 |
2.1488 |
2.4753 |
2.8275 |
3.3093 |
2.8348 |
2.2061 |
1.1077 |
3.5464 |
2.4436 |
3.8634 |
2.5380 |
3.7882 |
4.2585 |
3.8622 |
2.7464 |
3.0891 |
2.5783 |
| 1.7877 |
| H19 |
2.0666 |
3.2432 |
4.0266 |
4.1288 |
3.5320 |
2.1723 |
1.1084 |
4.0417 |
3.4424 |
5.0587 |
4.0999 |
4.1762 |
5.1961 |
4.3243 |
3.8611 |
2.5135 |
2.4158 |
1.7877 |
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Maximum atom distance is 5.2233Å
between atoms H10 and H17.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
C3 |
116.605 |
|
O1 |
C7 |
C6 |
111.581 |
|
C2 |
O1 |
C7 |
110.077 |
|
C2 |
C3 |
C4 |
114.163 |
|
C3 |
C4 |
C5 |
112.546 |
|
C4 |
C5 |
C6 |
114.048 |
|
C5 |
C6 |
C7 |
114.407 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
H8 |
104.112 |
|
O1 |
C2 |
H9 |
110.998 |
|
O1 |
C7 |
H18 |
112.696 |
|
O1 |
C7 |
H19 |
106.160 |
|
C2 |
C3 |
H10 |
107.502 |
|
C2 |
C3 |
H11 |
109.711 |
|
C3 |
C2 |
H8 |
109.071 |
|
C3 |
C2 |
H9 |
108.269 |
|
C3 |
C4 |
H12 |
109.945 |
|
C3 |
C4 |
H13 |
108.533 |
|
C4 |
C3 |
H10 |
109.552 |
|
C4 |
C3 |
H11 |
108.749 |
|
C4 |
C5 |
H14 |
109.045 |
|
C4 |
C5 |
H15 |
108.610 |
|
C5 |
C4 |
H12 |
109.930 |
|
C5 |
C4 |
H13 |
108.275 |
|
C5 |
C6 |
H16 |
109.363 |
|
C5 |
C6 |
H17 |
109.182 |
|
C6 |
C5 |
H14 |
108.401 |
|
C6 |
C5 |
H15 |
109.454 |
|
C6 |
C7 |
H18 |
110.601 |
|
C6 |
C7 |
H19 |
107.962 |
|
C7 |
C6 |
H16 |
107.566 |
|
C7 |
C6 |
H17 |
108.684 |
|
H8 |
C2 |
H9 |
107.366 |
|
H10 |
C3 |
H11 |
106.918 |
|
H12 |
C4 |
H13 |
107.457 |
|
H14 |
C5 |
H15 |
107.055 |
|
H16 |
C6 |
H17 |
107.407 |
|
H18 |
C7 |
H19 |
107.548 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.