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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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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
HF/Def2TZVPP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
-0.6476 |
-1.2439 |
0.0000 |
|
-1.3774 |
0.0000 |
-0.2637 |
| C2 |
0.6231 |
1.3177 |
0.0000 |
|
1.4411 |
0.0000 |
0.2189 |
| H3 |
1.6844 |
1.0829 |
0.0000 |
|
1.5205 |
0.0000 |
1.3030 |
| H4 |
0.5440 |
2.3985 |
0.0000 |
|
2.4538 |
0.0000 |
-0.1669 |
| C5 |
-0.0230 |
0.7236 |
1.2498 |
|
0.6866 |
1.2498 |
-0.2296 |
| C6 |
-0.0230 |
0.7236 |
-1.2498 |
|
0.6866 |
-1.2498 |
-0.2296 |
| C7 |
-0.0230 |
-0.7941 |
-1.1738 |
|
-0.7673 |
-1.1738 |
0.2057 |
| C8 |
-0.0230 |
-0.7941 |
1.1738 |
|
-0.7673 |
1.1738 |
0.2057 |
| H9 |
0.4952 |
1.0428 |
2.1474 |
|
1.1410 |
2.1474 |
0.1753 |
| H10 |
0.4952 |
1.0428 |
-2.1474 |
|
1.1410 |
-2.1474 |
0.1753 |
| H11 |
-1.0490 |
1.0675 |
1.3291 |
|
0.7218 |
1.3291 |
-1.3111 |
| H12 |
-1.0490 |
1.0675 |
-1.3291 |
|
0.7218 |
-1.3291 |
-1.3111 |
| H13 |
0.9973 |
-1.1720 |
-1.1986 |
|
-0.8367 |
-1.1986 |
1.2915 |
| H14 |
0.9973 |
-1.1720 |
1.1986 |
|
-0.8367 |
1.1986 |
1.2915 |
| H15 |
-0.5605 |
-1.2339 |
-2.0013 |
|
-1.3428 |
-2.0013 |
-0.1831 |
| H16 |
-0.5605 |
-1.2339 |
2.0013 |
|
-1.3428 |
2.0013 |
-0.1831 |
Atom - Atom Distances (Å)
| |
O1 |
C2 |
H3 |
H4 |
C5 |
C6 |
C7 |
C8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| O1 |
| 2.8595 |
3.2942 |
3.8324 |
2.4131 |
2.4131 |
1.4037 |
1.4037 |
3.3387 |
3.3387 |
2.6963 |
2.6963 |
2.0366 |
2.0366 |
2.0032 |
2.0032 |
| C2 |
2.8595 |
|
1.0870 |
1.0837 |
1.5272 |
1.5272 |
2.5010 |
2.5010 |
2.1687 |
2.1687 |
2.1506 |
2.1506 |
2.7885 |
2.7885 |
3.4521 |
3.4521 |
| H3 |
3.2942 |
1.0870 |
| 1.7411 |
2.1462 |
2.1462 |
2.7957 |
2.7957 |
2.4550 |
2.4550 |
3.0394 |
3.0394 |
2.6445 |
2.6445 |
3.7963 |
3.7963 |
| H4 |
3.8324 |
1.0837 |
1.7411 |
| 2.1654 |
2.1654 |
3.4485 |
3.4485 |
2.5401 |
2.5401 |
2.4649 |
2.4649 |
3.7935 |
3.7935 |
4.2918 |
4.2918 |
| C5 |
2.4131 |
1.5272 |
2.1462 |
2.1654 |
| 2.4997 |
2.8596 |
1.5195 |
1.0845 |
3.4514 |
1.0850 |
2.7968 |
3.2602 |
2.1533 |
3.8328 |
2.1646 |
| C6 |
2.4131 |
1.5272 |
2.1462 |
2.1654 |
2.4997 |
|
1.5195 |
2.8596 |
3.4514 |
1.0845 |
2.7968 |
1.0850 |
2.1533 |
3.2602 |
2.1646 |
3.8328 |
| C7 |
1.4037 |
2.5010 |
2.7957 |
3.4485 |
2.8596 |
1.5195 |
| 2.3477 |
3.8306 |
2.1425 |
3.2837 |
2.1312 |
1.0883 |
2.6100 |
1.0803 |
3.2502 |
| C8 |
1.4037 |
2.5010 |
2.7957 |
3.4485 |
1.5195 |
2.8596 |
2.3477 |
| 2.1425 |
3.8306 |
2.1312 |
3.2837 |
2.6100 |
1.0883 |
3.2502 |
1.0803 |
| H9 |
3.3387 |
2.1687 |
2.4550 |
2.5401 |
1.0845 |
3.4514 |
3.8306 |
2.1425 |
| 4.2949 |
1.7478 |
3.8042 |
4.0439 |
2.4613 |
4.8487 |
2.5138 |
| H10 |
3.3387 |
2.1687 |
2.4550 |
2.5401 |
3.4514 |
1.0845 |
2.1425 |
3.8306 |
4.2949 |
| 3.8042 |
1.7478 |
2.4613 |
4.0439 |
2.5138 |
4.8487 |
| H11 |
2.6963 |
2.1506 |
3.0394 |
2.4649 |
1.0850 |
2.7968 |
3.2837 |
2.1312 |
1.7478 |
3.8042 |
| 2.6583 |
3.9487 |
3.0364 |
4.0776 |
2.4468 |
| H12 |
2.6963 |
2.1506 |
3.0394 |
2.4649 |
2.7968 |
1.0850 |
2.1312 |
3.2837 |
3.8042 |
1.7478 |
2.6583 |
| 3.0364 |
3.9487 |
2.4468 |
4.0776 |
| H13 |
2.0366 |
2.7885 |
2.6445 |
3.7935 |
3.2602 |
2.1533 |
1.0883 |
2.6100 |
4.0439 |
2.4613 |
3.9487 |
3.0364 |
| 2.3972 |
1.7535 |
3.5595 |
| H14 |
2.0366 |
2.7885 |
2.6445 |
3.7935 |
2.1533 |
3.2602 |
2.6100 |
1.0883 |
2.4613 |
4.0439 |
3.0364 |
3.9487 |
2.3972 |
| 3.5595 |
1.7535 |
| H15 |
2.0032 |
3.4521 |
3.7963 |
4.2918 |
3.8328 |
2.1646 |
1.0803 |
3.2502 |
4.8487 |
2.5138 |
4.0776 |
2.4468 |
1.7535 |
3.5595 |
| 4.0025 |
| H16 |
2.0032 |
3.4521 |
3.7963 |
4.2918 |
2.1646 |
3.8328 |
3.2502 |
1.0803 |
2.5138 |
4.8487 |
2.4468 |
4.0776 |
3.5595 |
1.7535 |
4.0025 |
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Maximum atom distance is 4.8487Å
between atoms H9 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C7 |
C6 |
111.215 |
|
O1 |
C8 |
C5 |
111.215 |
|
C2 |
C5 |
C8 |
110.342 |
|
C2 |
C6 |
C7 |
110.342 |
|
C5 |
C2 |
C6 |
109.842 |
|
C7 |
O1 |
C8 |
113.489 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C7 |
H13 |
108.960 |
|
O1 |
C7 |
H15 |
106.773 |
|
O1 |
C8 |
H14 |
108.960 |
|
O1 |
C8 |
H16 |
106.773 |
|
C2 |
C5 |
H9 |
111.142 |
|
C2 |
C5 |
H11 |
109.664 |
|
C2 |
C6 |
H10 |
111.142 |
|
C2 |
C6 |
H12 |
109.664 |
|
H3 |
C2 |
H4 |
106.665 |
|
H3 |
C2 |
C5 |
109.205 |
|
H3 |
C2 |
C6 |
109.205 |
|
H4 |
C2 |
C5 |
110.923 |
|
H4 |
C2 |
C6 |
110.923 |
|
C5 |
C8 |
H14 |
110.226 |
|
C5 |
C8 |
H16 |
111.613 |
|
C6 |
C7 |
H13 |
110.226 |
|
C6 |
C7 |
H15 |
111.613 |
|
C7 |
C6 |
H10 |
109.595 |
|
C7 |
C6 |
H12 |
108.677 |
|
C8 |
C5 |
H9 |
109.595 |
|
C8 |
C5 |
H11 |
108.677 |
|
H9 |
C5 |
H11 |
107.341 |
|
H10 |
C6 |
H12 |
107.341 |
|
H13 |
C7 |
H15 |
107.918 |
|
H14 |
C8 |
H16 |
107.918 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.