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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 C5H10O (2H-Pyran, tetrahydro-)
1A' C1
1910171554
InChI=1S/C5H10O/c1-2-4-6-5-3-1/h1-5H2 INChIKey=DHXVGJBLRPWPCS-UHFFFAOYSA-N
MP2/aug-cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
-0.6793 |
-1.2545 |
0.0000 |
|
-0.1256 |
-0.6676 |
-1.2545 |
| C2 |
0.6386 |
1.3105 |
0.0000 |
|
0.1181 |
0.6276 |
1.3105 |
| H3 |
1.7013 |
1.0486 |
0.0000 |
|
0.3146 |
1.6719 |
1.0486 |
| H4 |
0.5776 |
2.3999 |
0.0000 |
|
0.1068 |
0.5676 |
2.3999 |
| C5 |
-0.0205 |
0.7285 |
1.2471 |
|
1.2218 |
-0.2508 |
0.7285 |
| C6 |
-0.0205 |
0.7285 |
-1.2471 |
|
-1.2294 |
0.2104 |
0.7285 |
| C7 |
-0.0205 |
-0.7895 |
-1.1711 |
|
-1.1547 |
0.1964 |
-0.7895 |
| C8 |
-0.0205 |
-0.7895 |
1.1711 |
|
1.1471 |
-0.2367 |
-0.7895 |
| H9 |
0.5000 |
1.0495 |
2.1519 |
|
2.2073 |
0.0934 |
1.0495 |
| H10 |
0.5000 |
1.0495 |
-2.1519 |
|
-2.0224 |
0.8892 |
1.0495 |
| H11 |
-1.0542 |
1.0749 |
1.3167 |
|
1.0990 |
-1.2795 |
1.0749 |
| H12 |
-1.0542 |
1.0749 |
-1.3167 |
|
-1.4889 |
-0.7926 |
1.0749 |
| H13 |
1.0135 |
-1.1624 |
-1.1773 |
|
-0.9696 |
1.2137 |
-1.1624 |
| H14 |
1.0135 |
-1.1624 |
1.1773 |
|
1.3444 |
0.7783 |
-1.1624 |
| H15 |
-0.5507 |
-1.2340 |
-2.0119 |
|
-2.0791 |
-0.1692 |
-1.2340 |
| H16 |
-0.5507 |
-1.2340 |
2.0119 |
|
1.8754 |
-0.9133 |
-1.2340 |
Atom - Atom Distances (Å)
| |
O1 |
C2 |
H3 |
H4 |
C5 |
C6 |
C7 |
C8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| O1 |
| 2.8838 |
3.3124 |
3.8645 |
2.4334 |
2.4334 |
1.4219 |
1.4219 |
3.3660 |
3.3660 |
2.7019 |
2.7019 |
2.0640 |
2.0640 |
2.0161 |
2.0161 |
| C2 |
2.8838 |
|
1.0945 |
1.0910 |
1.5259 |
1.5259 |
2.4932 |
2.4932 |
2.1721 |
2.1721 |
2.1574 |
2.1574 |
2.7644 |
2.7644 |
3.4550 |
3.4550 |
| H3 |
3.3124 |
1.0945 |
| 1.7574 |
2.1500 |
2.1500 |
2.7775 |
2.7775 |
2.4646 |
2.4646 |
3.0540 |
3.0540 |
2.5977 |
2.5977 |
3.7855 |
3.7855 |
| H4 |
3.8645 |
1.0910 |
1.7574 |
| 2.1694 |
2.1694 |
3.4498 |
3.4498 |
2.5417 |
2.5417 |
2.4803 |
2.4803 |
3.7770 |
3.7770 |
4.3042 |
4.3042 |
| C5 |
2.4334 |
1.5259 |
2.1500 |
2.1694 |
| 2.4942 |
2.8551 |
1.5199 |
1.0921 |
3.4536 |
1.0924 |
2.7859 |
3.2438 |
2.1562 |
3.8411 |
2.1720 |
| C6 |
2.4334 |
1.5259 |
2.1500 |
2.1694 |
2.4942 |
|
1.5199 |
2.8551 |
3.4536 |
1.0921 |
2.7859 |
1.0924 |
2.1562 |
3.2438 |
2.1720 |
3.8411 |
| C7 |
1.4219 |
2.4932 |
2.7775 |
3.4498 |
2.8551 |
1.5199 |
| 2.3422 |
3.8335 |
2.1483 |
3.2762 |
2.1367 |
1.0992 |
2.5929 |
1.0889 |
3.2573 |
| C8 |
1.4219 |
2.4932 |
2.7775 |
3.4498 |
1.5199 |
2.8551 |
2.3422 |
| 2.1483 |
3.8335 |
2.1367 |
3.2762 |
2.5929 |
1.0992 |
3.2573 |
1.0889 |
| H9 |
3.3660 |
2.1721 |
2.4646 |
2.5417 |
1.0921 |
3.4536 |
3.8335 |
2.1483 |
| 4.3039 |
1.7646 |
3.8009 |
4.0299 |
2.4711 |
4.8638 |
2.5176 |
| H10 |
3.3660 |
2.1721 |
2.4646 |
2.5417 |
3.4536 |
1.0921 |
2.1483 |
3.8335 |
4.3039 |
| 3.8009 |
1.7646 |
2.4711 |
4.0299 |
2.5176 |
4.8638 |
| H11 |
2.7019 |
2.1574 |
3.0540 |
2.4803 |
1.0924 |
2.7859 |
3.2762 |
2.1367 |
1.7646 |
3.8009 |
| 2.6333 |
3.9371 |
3.0496 |
4.0822 |
2.4633 |
| H12 |
2.7019 |
2.1574 |
3.0540 |
2.4803 |
2.7859 |
1.0924 |
2.1367 |
3.2762 |
3.8009 |
1.7646 |
2.6333 |
| 3.0496 |
3.9371 |
2.4633 |
4.0822 |
| H13 |
2.0640 |
2.7644 |
2.5977 |
3.7770 |
3.2438 |
2.1562 |
1.0992 |
2.5929 |
4.0299 |
2.4711 |
3.9371 |
3.0496 |
| 2.3546 |
1.7744 |
3.5529 |
| H14 |
2.0640 |
2.7644 |
2.5977 |
3.7770 |
2.1562 |
3.2438 |
2.5929 |
1.0992 |
2.4711 |
4.0299 |
3.0496 |
3.9371 |
2.3546 |
| 3.5529 |
1.7744 |
| H15 |
2.0161 |
3.4550 |
3.7855 |
4.3042 |
3.8411 |
2.1720 |
1.0889 |
3.2573 |
4.8638 |
2.5176 |
4.0822 |
2.4633 |
1.7744 |
3.5529 |
| 4.0239 |
| H16 |
2.0161 |
3.4550 |
3.7855 |
4.3042 |
2.1720 |
3.8411 |
3.2573 |
1.0889 |
2.5176 |
4.8638 |
2.4633 |
4.0822 |
3.5529 |
1.7744 |
4.0239 |
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Maximum atom distance is 4.8638Å
between atoms H9 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C7 |
C6 |
111.581 |
|
O1 |
C8 |
C5 |
111.581 |
|
C2 |
C5 |
C8 |
109.883 |
|
C2 |
C6 |
C7 |
109.883 |
|
C5 |
C2 |
C6 |
109.626 |
|
C7 |
O1 |
C8 |
110.898 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C7 |
H13 |
109.243 |
|
O1 |
C7 |
H15 |
106.073 |
|
O1 |
C8 |
H14 |
109.243 |
|
O1 |
C8 |
H16 |
106.073 |
|
C2 |
C5 |
H9 |
111.049 |
|
C2 |
C5 |
H11 |
109.864 |
|
C2 |
C6 |
H10 |
111.049 |
|
C2 |
C6 |
H12 |
109.864 |
|
H3 |
C2 |
H4 |
107.048 |
|
H3 |
C2 |
C5 |
109.153 |
|
H3 |
C2 |
C6 |
109.153 |
|
H4 |
C2 |
C5 |
110.899 |
|
H4 |
C2 |
C6 |
110.899 |
|
C5 |
C8 |
H14 |
109.789 |
|
C5 |
C8 |
H16 |
111.660 |
|
C6 |
C7 |
H13 |
109.789 |
|
C6 |
C7 |
H15 |
111.660 |
|
C7 |
C6 |
H10 |
109.575 |
|
C7 |
C6 |
H12 |
108.657 |
|
C8 |
C5 |
H9 |
109.575 |
|
C8 |
C5 |
H11 |
108.657 |
|
H9 |
C5 |
H11 |
107.757 |
|
H10 |
C6 |
H12 |
107.757 |
|
H13 |
C7 |
H15 |
108.370 |
|
H14 |
C8 |
H16 |
108.370 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.