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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
B3LYP/CEP-121G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
0.0000 |
1.4660 |
0.0000 |
|
0.0000 |
0.0000 |
1.4660 |
| C2 |
0.0620 |
-1.4749 |
0.0000 |
|
0.0115 |
0.0610 |
-1.4749 |
| H3 |
-1.0015 |
-1.7676 |
0.0000 |
|
-0.1856 |
-0.9841 |
-1.7676 |
| H4 |
0.6470 |
-2.4055 |
0.0000 |
|
0.1199 |
0.6358 |
-2.4055 |
| C5 |
0.3677 |
-0.6421 |
1.2779 |
|
1.3239 |
0.1244 |
-0.6421 |
| C6 |
0.3677 |
-0.6421 |
-1.2779 |
|
-1.1876 |
0.5982 |
-0.6421 |
| C7 |
-0.3539 |
0.7249 |
-1.2215 |
|
-1.2660 |
-0.1213 |
0.7249 |
| C8 |
-0.3539 |
0.7249 |
1.2215 |
|
1.1348 |
-0.5742 |
0.7249 |
| H9 |
0.0558 |
-1.1868 |
2.1820 |
|
2.1545 |
-0.3497 |
-1.1868 |
| H10 |
0.0558 |
-1.1868 |
-2.1820 |
|
-2.1339 |
0.4593 |
-1.1868 |
| H11 |
1.4509 |
-0.4678 |
1.3563 |
|
1.6017 |
1.1744 |
-0.4678 |
| H12 |
1.4509 |
-0.4678 |
-1.3563 |
|
-1.0638 |
1.6772 |
-0.4678 |
| H13 |
-1.4506 |
0.5844 |
-1.2551 |
|
-1.5022 |
-1.1928 |
0.5844 |
| H14 |
-1.4506 |
0.5844 |
1.2551 |
|
0.9645 |
-1.6581 |
0.5844 |
| H15 |
-0.0581 |
1.3774 |
-2.0495 |
|
-2.0248 |
0.3228 |
1.3774 |
| H16 |
-0.0581 |
1.3774 |
2.0495 |
|
2.0032 |
-0.4370 |
1.3774 |
Atom - Atom Distances (Å)
| |
O1 |
C2 |
H3 |
H4 |
C5 |
C6 |
C7 |
C8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| O1 |
| 2.9416 |
3.3851 |
3.9252 |
2.4925 |
2.4925 |
1.4720 |
1.4720 |
3.4353 |
3.4353 |
2.7721 |
2.7721 |
2.1111 |
2.1111 |
2.0523 |
2.0523 |
| C2 |
2.9416 |
|
1.1030 |
1.0991 |
1.5556 |
1.5556 |
2.5504 |
2.5504 |
2.2010 |
2.2010 |
2.1869 |
2.1869 |
2.8468 |
2.8468 |
3.5144 |
3.5144 |
| H3 |
3.3851 |
1.1030 |
| 1.7675 |
2.1850 |
2.1850 |
2.8503 |
2.8503 |
2.4932 |
2.4932 |
3.0892 |
3.0892 |
2.7035 |
2.7035 |
3.8706 |
3.8706 |
| H4 |
3.9252 |
1.0991 |
1.7675 |
| 2.1955 |
2.1955 |
3.5061 |
3.5061 |
2.5683 |
2.5683 |
2.4980 |
2.4980 |
3.8619 |
3.8619 |
4.3598 |
4.3598 |
| C5 |
2.4925 |
1.5556 |
2.1850 |
2.1955 |
| 2.5557 |
2.9388 |
1.5468 |
1.1006 |
3.5163 |
1.1000 |
2.8535 |
3.3506 |
2.1934 |
3.9155 |
2.2035 |
| C6 |
2.4925 |
1.5556 |
2.1850 |
2.1955 |
2.5557 |
|
1.5468 |
2.9388 |
3.5163 |
1.1006 |
2.8535 |
1.1000 |
2.1934 |
3.3506 |
2.2035 |
3.9155 |
| C7 |
1.4720 |
2.5504 |
2.8503 |
3.5061 |
2.9388 |
1.5468 |
| 2.4431 |
3.9251 |
2.1782 |
3.3653 |
2.1675 |
1.1062 |
2.7122 |
1.0949 |
3.3486 |
| C8 |
1.4720 |
2.5504 |
2.8503 |
3.5061 |
1.5468 |
2.9388 |
2.4431 |
| 2.1782 |
3.9251 |
2.1675 |
3.3653 |
2.7122 |
1.1062 |
3.3486 |
1.0949 |
| H9 |
3.4353 |
2.2010 |
2.4932 |
2.5683 |
1.1006 |
3.5163 |
3.9251 |
2.1782 |
| 4.3640 |
1.7735 |
3.8708 |
4.1497 |
2.5030 |
4.9491 |
2.5701 |
| H10 |
3.4353 |
2.2010 |
2.4932 |
2.5683 |
3.5163 |
1.1006 |
2.1782 |
3.9251 |
4.3640 |
| 3.8708 |
1.7735 |
2.5030 |
4.1497 |
2.5701 |
4.9491 |
| H11 |
2.7721 |
2.1869 |
3.0892 |
2.4980 |
1.1000 |
2.8535 |
3.3653 |
2.1675 |
1.7735 |
3.8708 |
| 2.7125 |
4.0429 |
3.0881 |
4.1571 |
2.4825 |
| H12 |
2.7721 |
2.1869 |
3.0892 |
2.4980 |
2.8535 |
1.1000 |
2.1675 |
3.3653 |
3.8708 |
1.7735 |
2.7125 |
| 3.0881 |
4.0429 |
2.4825 |
4.1571 |
| H13 |
2.1111 |
2.8468 |
2.7035 |
3.8619 |
3.3506 |
2.1934 |
1.1062 |
2.7122 |
4.1497 |
2.5030 |
4.0429 |
3.0881 |
| 2.5102 |
1.7885 |
3.6727 |
| H14 |
2.1111 |
2.8468 |
2.7035 |
3.8619 |
2.1934 |
3.3506 |
2.7122 |
1.1062 |
2.5030 |
4.1497 |
3.0881 |
4.0429 |
2.5102 |
| 3.6727 |
1.7885 |
| H15 |
2.0523 |
3.5144 |
3.8706 |
4.3598 |
3.9155 |
2.2035 |
1.0949 |
3.3486 |
4.9491 |
2.5701 |
4.1571 |
2.4825 |
1.7885 |
3.6727 |
| 4.0991 |
| H16 |
2.0523 |
3.5144 |
3.8706 |
4.3598 |
2.2035 |
3.9155 |
3.3486 |
1.0949 |
2.5701 |
4.9491 |
2.4825 |
4.1571 |
3.6727 |
1.7885 |
4.0991 |
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Maximum atom distance is 4.9491Å
between atoms H9 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C7 |
C6 |
111.287 |
|
O1 |
C8 |
C5 |
111.287 |
|
C2 |
C5 |
C8 |
110.583 |
|
C2 |
C6 |
C7 |
110.583 |
|
C5 |
C2 |
C6 |
110.463 |
|
C7 |
O1 |
C8 |
112.173 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C7 |
H13 |
109.116 |
|
O1 |
C7 |
H15 |
105.223 |
|
O1 |
C8 |
H14 |
109.116 |
|
O1 |
C8 |
H16 |
105.223 |
|
C2 |
C5 |
H9 |
110.746 |
|
C2 |
C5 |
H11 |
109.686 |
|
C2 |
C6 |
H10 |
110.746 |
|
C2 |
C6 |
H12 |
109.686 |
|
H3 |
C2 |
H4 |
106.767 |
|
H3 |
C2 |
C5 |
109.359 |
|
H3 |
C2 |
C6 |
109.359 |
|
H4 |
C2 |
C5 |
110.406 |
|
H4 |
C2 |
C6 |
110.406 |
|
C5 |
C8 |
H14 |
110.435 |
|
C5 |
C8 |
H16 |
111.909 |
|
C6 |
C7 |
H13 |
110.435 |
|
C6 |
C7 |
H15 |
111.909 |
|
C7 |
C6 |
H10 |
109.574 |
|
C7 |
C6 |
H12 |
108.780 |
|
C8 |
C5 |
H9 |
109.574 |
|
C8 |
C5 |
H11 |
108.780 |
|
H9 |
C5 |
H11 |
107.396 |
|
H10 |
C6 |
H12 |
107.396 |
|
H13 |
C7 |
H15 |
108.697 |
|
H14 |
C8 |
H16 |
108.697 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.