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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
HF/6-31G(2df,p)
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
-0.7509 |
-1.2021 |
-0.4745 |
|
0.5157 |
-1.3263 |
-0.4571 |
| C2 |
-1.6833 |
-0.2580 |
-0.0441 |
|
1.6080 |
-0.5600 |
-0.0503 |
| C3 |
-1.0942 |
1.0849 |
0.4039 |
|
1.2768 |
0.8750 |
0.3766 |
| C4 |
0.1533 |
1.5242 |
-0.3740 |
|
0.1221 |
1.5201 |
-0.4011 |
| C5 |
1.4456 |
0.8698 |
0.1321 |
|
-1.2625 |
1.1199 |
0.1255 |
| C6 |
1.5606 |
-0.6385 |
-0.1057 |
|
-1.6514 |
-0.3464 |
-0.0837 |
| C7 |
0.3533 |
-1.4539 |
0.3438 |
|
-0.6077 |
-1.3595 |
0.3729 |
| H8 |
-2.3347 |
-0.0997 |
-0.8966 |
|
2.2690 |
-0.5371 |
-0.9099 |
| H9 |
-2.2955 |
-0.6707 |
0.7591 |
|
2.1431 |
-1.0632 |
0.7564 |
| H10 |
-1.8795 |
1.8299 |
0.2998 |
|
2.1830 |
1.4631 |
0.2536 |
| H11 |
-0.8515 |
1.0558 |
1.4638 |
|
1.0431 |
0.9084 |
1.4385 |
| H12 |
0.0214 |
1.3239 |
-1.4349 |
|
0.2051 |
1.2812 |
-1.4590 |
| H13 |
0.2620 |
2.6010 |
-0.2716 |
|
0.2114 |
2.6003 |
-0.3179 |
| H14 |
2.2965 |
1.3570 |
-0.3379 |
|
-2.0155 |
1.7454 |
-0.3480 |
| H15 |
1.5334 |
1.0713 |
1.1994 |
|
-1.3019 |
1.3520 |
1.1894 |
| H16 |
1.6995 |
-0.8321 |
-1.1668 |
|
-1.8335 |
-0.5295 |
-1.1401 |
| H17 |
2.4478 |
-1.0113 |
0.4030 |
|
-2.5866 |
-0.5432 |
0.4376 |
| H18 |
0.1183 |
-1.2679 |
1.3918 |
|
-0.3326 |
-1.2015 |
1.4157 |
| H19 |
0.5783 |
-2.5118 |
0.2505 |
|
-1.0218 |
-2.3604 |
0.3006 |
Atom - Atom Distances (Å)
| |
O1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
H19 |
| O1 |
|
1.3949 |
2.4738 |
2.8741 |
3.0798 |
2.4076 |
1.3972 |
1.9753 |
2.0469 |
3.3265 |
2.9774 |
2.8106 |
3.9408 |
3.9817 |
3.6315 |
2.5730 |
3.3224 |
2.0598 |
2.0019 |
| C2 |
1.3949 |
|
1.5333 |
2.5803 |
3.3306 |
3.2667 |
2.3933 |
1.0846 |
1.0909 |
2.1251 |
2.1660 |
2.7098 |
3.4655 |
4.3051 |
3.6960 |
3.6101 |
4.2229 |
2.5154 |
3.2064 |
| C3 |
2.4738 |
1.5333 |
|
1.5344 |
2.5633 |
3.2059 |
2.9231 |
2.1526 |
2.1567 |
1.0874 |
1.0878 |
2.1640 |
2.1433 |
3.4816 |
2.7455 |
3.7345 |
4.1158 |
2.8252 |
3.9695 |
| C4 |
2.8741 |
2.5803 |
1.5344 |
|
1.5344 |
2.5942 |
3.0699 |
3.0167 |
3.4782 |
2.1632 |
2.1463 |
1.0877 |
1.0870 |
2.1501 |
2.1414 |
2.9277 |
3.5068 |
3.3038 |
4.1061 |
| C5 |
3.0798 |
3.3306 |
2.5633 |
1.5344 |
|
1.5313 |
2.5763 |
4.0359 |
4.0941 |
3.4649 |
2.6617 |
2.1657 |
2.1356 |
1.0874 |
1.0896 |
2.1559 |
2.1486 |
2.8139 |
3.4930 |
| C6 |
2.4076 |
3.2667 |
3.2059 |
2.5942 |
1.5313 |
|
1.5246 |
4.0111 |
3.9520 |
4.2534 |
3.3395 |
2.8261 |
3.4940 |
2.1396 |
2.1511 |
1.0875 |
1.0886 |
2.1723 |
2.1449 |
| C7 |
1.3972 |
2.3933 |
2.9231 |
3.0699 |
2.5763 |
1.5246 |
| 3.2554 |
2.7932 |
3.9712 |
3.0007 |
3.3151 |
4.1023 |
3.4845 |
2.9156 |
2.1167 |
2.1416 |
1.0900 |
1.0856 |
| H8 |
1.9753 |
1.0846 |
2.1526 |
3.0167 |
4.0359 |
4.0111 |
3.2554 |
| 1.7518 |
2.3156 |
3.0178 |
2.8049 |
3.7983 |
4.8870 |
4.5527 |
4.1090 |
5.0391 |
3.5523 |
3.9521 |
| H9 |
2.0469 |
1.0909 |
2.1567 |
3.4782 |
4.0941 |
3.9520 |
2.7932 |
1.7518 |
| 2.5762 |
2.3585 |
3.7630 |
4.2786 |
5.1382 |
4.2295 |
4.4379 |
4.7688 |
2.5658 |
3.4507 |
| H10 |
3.3265 |
2.1251 |
1.0874 |
2.1632 |
3.4649 |
4.2534 |
3.9712 |
2.3156 |
2.5762 |
| 1.7352 |
2.6227 |
2.3467 |
4.2508 |
3.6101 |
4.6953 |
5.1777 |
3.8444 |
4.9893 |
| H11 |
2.9774 |
2.1660 |
1.0878 |
2.1463 |
2.6617 |
3.3395 |
3.0007 |
3.0178 |
2.3585 |
1.7352 |
| 3.0392 |
2.5766 |
3.6397 |
2.3996 |
4.1221 |
4.0353 |
2.5190 |
4.0304 |
| H12 |
2.8106 |
2.7098 |
2.1640 |
1.0877 |
2.1657 |
2.8261 |
3.3151 |
2.8049 |
3.7630 |
2.6227 |
3.0392 |
| 1.7442 |
2.5260 |
3.0479 |
2.7452 |
3.8365 |
3.8363 |
4.2265 |
| H13 |
3.9408 |
3.4655 |
2.1433 |
1.0870 |
2.1356 |
3.4940 |
4.1023 |
3.7983 |
4.2786 |
2.3467 |
2.5766 |
1.7442 |
| 2.3856 |
2.4739 |
3.8280 |
4.2757 |
4.2137 |
5.1490 |
| H14 |
3.9817 |
4.3051 |
3.4816 |
2.1501 |
1.0874 |
2.1396 |
3.4845 |
4.8870 |
5.1382 |
4.2508 |
3.6397 |
2.5260 |
2.3856 |
| 1.7399 |
2.4157 |
2.4861 |
3.8245 |
4.2739 |
| H15 |
3.6315 |
3.6960 |
2.7455 |
2.1414 |
1.0896 |
2.1511 |
2.9156 |
4.5527 |
4.2295 |
3.6101 |
2.3996 |
3.0479 |
2.4739 |
1.7399 |
| 3.0412 |
2.4098 |
2.7407 |
3.8276 |
| H16 |
2.5730 |
3.6101 |
3.7345 |
2.9277 |
2.1559 |
1.0875 |
2.1167 |
4.1090 |
4.4379 |
4.6953 |
4.1221 |
2.7452 |
3.8280 |
2.4157 |
3.0412 |
| 1.7483 |
3.0392 |
2.4671 |
| H17 |
3.3224 |
4.2229 |
4.1158 |
3.5068 |
2.1486 |
1.0886 |
2.1416 |
5.0391 |
4.7688 |
5.1777 |
4.0353 |
3.8365 |
4.2757 |
2.4861 |
2.4098 |
1.7483 |
| 2.5437 |
2.4020 |
| H18 |
2.0598 |
2.5154 |
2.8252 |
3.3038 |
2.8139 |
2.1723 |
1.0900 |
3.5523 |
2.5658 |
3.8444 |
2.5190 |
3.8363 |
4.2137 |
3.8245 |
2.7407 |
3.0392 |
2.5437 |
| 1.7497 |
| H19 |
2.0019 |
3.2064 |
3.9695 |
4.1061 |
3.4930 |
2.1449 |
1.0856 |
3.9521 |
3.4507 |
4.9893 |
4.0304 |
4.2265 |
5.1490 |
4.2739 |
3.8276 |
2.4671 |
2.4020 |
1.7497 |
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Maximum atom distance is 5.1777Å
between atoms H10 and H17.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
C3 |
115.220 |
|
O1 |
C7 |
C6 |
110.901 |
|
C2 |
O1 |
C7 |
118.000 |
|
C2 |
C3 |
C4 |
114.519 |
|
C3 |
C4 |
C5 |
113.292 |
|
C4 |
C5 |
C6 |
115.602 |
|
C5 |
C6 |
C7 |
114.929 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
H8 |
104.932 |
|
O1 |
C2 |
H9 |
110.260 |
|
O1 |
C7 |
H18 |
111.220 |
|
O1 |
C7 |
H19 |
106.805 |
|
C2 |
C3 |
H10 |
107.136 |
|
C2 |
C3 |
H11 |
110.300 |
|
C3 |
C2 |
H8 |
109.424 |
|
C3 |
C2 |
H9 |
109.378 |
|
C3 |
C4 |
H12 |
110.069 |
|
C3 |
C4 |
H13 |
108.492 |
|
C4 |
C3 |
H10 |
110.027 |
|
C4 |
C3 |
H11 |
108.676 |
|
C4 |
C5 |
H14 |
108.989 |
|
C4 |
C5 |
H15 |
108.186 |
|
C5 |
C4 |
H12 |
110.200 |
|
C5 |
C4 |
H13 |
107.889 |
|
C5 |
C6 |
H16 |
109.663 |
|
C5 |
C6 |
H17 |
109.021 |
|
C6 |
C5 |
H14 |
108.385 |
|
C6 |
C5 |
H15 |
109.161 |
|
C6 |
C7 |
H18 |
111.283 |
|
C6 |
C7 |
H19 |
109.369 |
|
C7 |
C6 |
H16 |
107.076 |
|
C7 |
C6 |
H17 |
108.935 |
|
H8 |
C2 |
H9 |
107.270 |
|
H10 |
C3 |
H11 |
105.828 |
|
H12 |
C4 |
H13 |
106.642 |
|
H14 |
C5 |
H15 |
106.109 |
|
H16 |
C6 |
H17 |
106.915 |
|
H18 |
C7 |
H19 |
107.073 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.