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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
PBEPBE/cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
-0.6700 |
-1.2713 |
0.0000 |
|
0.1985 |
-0.6400 |
-1.2713 |
| C2 |
0.6270 |
1.3266 |
0.0000 |
|
-0.1858 |
0.5989 |
1.3266 |
| H3 |
1.7046 |
1.0867 |
0.0000 |
|
-0.5050 |
1.6281 |
1.0867 |
| H4 |
0.5486 |
2.4238 |
0.0000 |
|
-0.1625 |
0.5240 |
2.4238 |
| C5 |
-0.0200 |
0.7318 |
1.2568 |
|
1.2064 |
0.3532 |
0.7318 |
| C6 |
-0.0200 |
0.7318 |
-1.2568 |
|
-1.1945 |
-0.3915 |
0.7318 |
| C7 |
-0.0200 |
-0.7943 |
-1.1784 |
|
-1.1195 |
-0.3683 |
-0.7943 |
| C8 |
-0.0200 |
-0.7943 |
1.1784 |
|
1.1314 |
0.3300 |
-0.7943 |
| H9 |
0.5111 |
1.0544 |
2.1661 |
|
1.9174 |
1.1299 |
1.0544 |
| H10 |
0.5111 |
1.0544 |
-2.1661 |
|
-2.2203 |
-0.1536 |
1.0544 |
| H11 |
-1.0611 |
1.0823 |
1.3446 |
|
1.5986 |
-0.6151 |
1.0823 |
| H12 |
-1.0611 |
1.0823 |
-1.3446 |
|
-0.9698 |
-1.4118 |
1.0823 |
| H13 |
1.0249 |
-1.1701 |
-1.2042 |
|
-1.4538 |
0.6222 |
-1.1701 |
| H14 |
1.0249 |
-1.1701 |
1.2042 |
|
0.8465 |
1.3357 |
-1.1701 |
| H15 |
-0.5620 |
-1.2415 |
-2.0232 |
|
-1.7658 |
-1.1362 |
-1.2415 |
| H16 |
-0.5620 |
-1.2415 |
2.0232 |
|
2.0989 |
0.0626 |
-1.2415 |
Atom - Atom Distances (Å)
| |
O1 |
C2 |
H3 |
H4 |
C5 |
C6 |
C7 |
C8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| O1 |
| 2.9037 |
3.3465 |
3.8909 |
2.4525 |
2.4525 |
1.4278 |
1.4278 |
3.3906 |
3.3906 |
2.7387 |
2.7387 |
2.0816 |
2.0816 |
2.0263 |
2.0263 |
| C2 |
2.9037 |
|
1.1039 |
1.1000 |
1.5337 |
1.5337 |
2.5110 |
2.5110 |
2.1862 |
2.1862 |
2.1719 |
2.1719 |
2.8003 |
2.8003 |
3.4788 |
3.4788 |
| H3 |
3.3465 |
1.1039 |
| 1.7675 |
2.1633 |
2.1633 |
2.8109 |
2.8109 |
2.4733 |
2.4733 |
3.0752 |
3.0752 |
2.6468 |
2.6468 |
3.8277 |
3.8277 |
| H4 |
3.8909 |
1.1000 |
1.7675 |
| 2.1831 |
2.1831 |
3.4738 |
3.4738 |
2.5629 |
2.5629 |
2.4897 |
2.4897 |
3.8201 |
3.8201 |
4.3314 |
4.3314 |
| C5 |
2.4525 |
1.5337 |
2.1633 |
2.1831 |
| 2.5137 |
2.8739 |
1.5281 |
1.1014 |
3.4789 |
1.1020 |
2.8238 |
3.2811 |
2.1707 |
3.8660 |
2.1851 |
| C6 |
2.4525 |
1.5337 |
2.1633 |
2.1831 |
2.5137 |
|
1.5281 |
2.8739 |
3.4789 |
1.1014 |
2.8238 |
1.1020 |
2.1707 |
3.2811 |
2.1851 |
3.8660 |
| C7 |
1.4278 |
2.5110 |
2.8109 |
3.4738 |
2.8739 |
1.5281 |
| 2.3568 |
3.8582 |
2.1622 |
3.3122 |
2.1524 |
1.1108 |
2.6287 |
1.0988 |
3.2778 |
| C8 |
1.4278 |
2.5110 |
2.8109 |
3.4738 |
1.5281 |
2.8739 |
2.3568 |
| 2.1622 |
3.8582 |
2.1524 |
3.3122 |
2.6287 |
1.1108 |
3.2778 |
1.0988 |
| H9 |
3.3906 |
2.1862 |
2.4733 |
2.5629 |
1.1014 |
3.4789 |
3.8582 |
2.1622 |
| 4.3322 |
1.7742 |
3.8468 |
4.0708 |
2.4774 |
4.8962 |
2.5383 |
| H10 |
3.3906 |
2.1862 |
2.4733 |
2.5629 |
3.4789 |
1.1014 |
2.1622 |
3.8582 |
4.3322 |
| 3.8468 |
1.7742 |
2.4774 |
4.0708 |
2.5383 |
4.8962 |
| H11 |
2.7387 |
2.1719 |
3.0752 |
2.4897 |
1.1020 |
2.8238 |
3.3122 |
2.1524 |
1.7742 |
3.8468 |
| 2.6891 |
3.9901 |
3.0732 |
4.1220 |
2.4717 |
| H12 |
2.7387 |
2.1719 |
3.0752 |
2.4897 |
2.8238 |
1.1020 |
2.1524 |
3.3122 |
3.8468 |
1.7742 |
2.6891 |
| 3.0732 |
3.9901 |
2.4717 |
4.1220 |
| H13 |
2.0816 |
2.8003 |
2.6468 |
3.8201 |
3.2811 |
2.1707 |
1.1108 |
2.6287 |
4.0708 |
2.4774 |
3.9901 |
3.0732 |
| 2.4084 |
1.7872 |
3.5971 |
| H14 |
2.0816 |
2.8003 |
2.6468 |
3.8201 |
2.1707 |
3.2811 |
2.6287 |
1.1108 |
2.4774 |
4.0708 |
3.0732 |
3.9901 |
2.4084 |
| 3.5971 |
1.7872 |
| H15 |
2.0263 |
3.4788 |
3.8277 |
4.3314 |
3.8660 |
2.1851 |
1.0988 |
3.2778 |
4.8962 |
2.5383 |
4.1220 |
2.4717 |
1.7872 |
3.5971 |
| 4.0464 |
| H16 |
2.0263 |
3.4788 |
3.8277 |
4.3314 |
2.1851 |
3.8660 |
3.2778 |
1.0988 |
2.5383 |
4.8962 |
2.4717 |
4.1220 |
3.5971 |
1.7872 |
4.0464 |
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Maximum atom distance is 4.8962Å
between atoms H9 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C7 |
C6 |
112.090 |
|
O1 |
C8 |
C5 |
112.090 |
|
C2 |
C5 |
C8 |
110.195 |
|
C2 |
C6 |
C7 |
110.195 |
|
C5 |
C2 |
C6 |
110.072 |
|
C7 |
O1 |
C8 |
111.237 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C7 |
H13 |
109.533 |
|
O1 |
C7 |
H15 |
105.902 |
|
O1 |
C8 |
H14 |
109.533 |
|
O1 |
C8 |
H16 |
105.902 |
|
C2 |
C5 |
H9 |
111.070 |
|
C2 |
C5 |
H11 |
109.906 |
|
C2 |
C6 |
H10 |
111.070 |
|
C2 |
C6 |
H12 |
109.906 |
|
H3 |
C2 |
H4 |
106.637 |
|
H3 |
C2 |
C5 |
109.122 |
|
H3 |
C2 |
C6 |
109.122 |
|
H4 |
C2 |
C5 |
110.900 |
|
H4 |
C2 |
C6 |
110.900 |
|
C5 |
C8 |
H14 |
109.678 |
|
C5 |
C8 |
H16 |
111.530 |
|
C6 |
C7 |
H13 |
109.678 |
|
C6 |
C7 |
H15 |
111.530 |
|
C7 |
C6 |
H10 |
109.566 |
|
C7 |
C6 |
H12 |
108.766 |
|
C8 |
C5 |
H9 |
109.566 |
|
C8 |
C5 |
H11 |
108.766 |
|
H9 |
C5 |
H11 |
107.263 |
|
H10 |
C6 |
H12 |
107.263 |
|
H13 |
C7 |
H15 |
107.964 |
|
H14 |
C8 |
H16 |
107.964 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.