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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
wB97X-D/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
-0.6672 |
-1.2573 |
0.0000 |
|
-1.3980 |
0.0000 |
-0.2677 |
| C2 |
0.6268 |
1.3248 |
0.0000 |
|
1.4506 |
0.0000 |
0.2093 |
| H3 |
1.6998 |
1.0854 |
0.0000 |
|
1.5376 |
0.0000 |
1.3052 |
| H4 |
0.5455 |
2.4174 |
0.0000 |
|
2.4709 |
0.0000 |
-0.1899 |
| C5 |
-0.0201 |
0.7285 |
1.2545 |
|
0.6904 |
1.2545 |
-0.2335 |
| C6 |
-0.0201 |
0.7285 |
-1.2545 |
|
0.6904 |
-1.2545 |
-0.2335 |
| C7 |
-0.0201 |
-0.7961 |
-1.1726 |
|
-0.7668 |
-1.1726 |
0.2151 |
| C8 |
-0.0201 |
-0.7961 |
1.1726 |
|
-0.7668 |
1.1726 |
0.2151 |
| H9 |
0.5055 |
1.0520 |
2.1610 |
|
1.1542 |
2.1610 |
0.1735 |
| H10 |
0.5055 |
1.0520 |
-2.1610 |
|
1.1542 |
-2.1610 |
0.1735 |
| H11 |
-1.0581 |
1.0739 |
1.3350 |
|
0.7150 |
1.3350 |
-1.3273 |
| H12 |
-1.0581 |
1.0739 |
-1.3350 |
|
0.7150 |
-1.3350 |
-1.3273 |
| H13 |
1.0176 |
-1.1724 |
-1.1923 |
|
-0.8211 |
-1.1923 |
1.3176 |
| H14 |
1.0176 |
-1.1724 |
1.1923 |
|
-0.8211 |
1.1923 |
1.3176 |
| H15 |
-0.5586 |
-1.2442 |
-2.0121 |
|
-1.3535 |
-2.0121 |
-0.1678 |
| H16 |
-0.5586 |
-1.2442 |
2.0121 |
|
-1.3535 |
2.0121 |
-0.1678 |
Atom - Atom Distances (Å)
| |
O1 |
C2 |
H3 |
H4 |
C5 |
C6 |
C7 |
C8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| O1 |
| 2.8882 |
3.3304 |
3.8697 |
2.4365 |
2.4365 |
1.4165 |
1.4165 |
3.3732 |
3.3732 |
2.7147 |
2.7147 |
2.0658 |
2.0658 |
2.0151 |
2.0151 |
| C2 |
2.8882 |
|
1.0994 |
1.0957 |
1.5323 |
1.5323 |
2.5083 |
2.5083 |
2.1815 |
2.1815 |
2.1643 |
2.1643 |
2.7946 |
2.7946 |
3.4718 |
3.4718 |
| H3 |
3.3304 |
1.0994 |
| 1.7625 |
2.1585 |
2.1585 |
2.8060 |
2.8060 |
2.4693 |
2.4693 |
3.0641 |
3.0641 |
2.6429 |
2.6429 |
3.8179 |
3.8179 |
| H4 |
3.8697 |
1.0957 |
1.7625 |
| 2.1785 |
2.1785 |
3.4672 |
3.4672 |
2.5565 |
2.5565 |
2.4817 |
2.4817 |
3.8120 |
3.8120 |
4.3214 |
4.3214 |
| C5 |
2.4365 |
1.5323 |
2.1585 |
2.1785 |
| 2.5091 |
2.8663 |
1.5269 |
1.0966 |
3.4708 |
1.0970 |
2.8111 |
3.2676 |
2.1666 |
3.8539 |
2.1807 |
| C6 |
2.4365 |
1.5323 |
2.1585 |
2.1785 |
2.5091 |
|
1.5269 |
2.8663 |
3.4708 |
1.0966 |
2.8111 |
1.0970 |
2.1666 |
3.2676 |
2.1807 |
3.8539 |
| C7 |
1.4165 |
2.5083 |
2.8060 |
3.4672 |
2.8663 |
1.5269 |
| 2.3452 |
3.8477 |
2.1607 |
3.2958 |
2.1450 |
1.1040 |
2.6098 |
1.0934 |
3.2609 |
| C8 |
1.4165 |
2.5083 |
2.8060 |
3.4672 |
1.5269 |
2.8663 |
2.3452 |
| 2.1607 |
3.8477 |
2.1450 |
3.2958 |
2.6098 |
1.1040 |
3.2609 |
1.0934 |
| H9 |
3.3732 |
2.1815 |
2.4693 |
2.5565 |
1.0966 |
3.4708 |
3.8477 |
2.1607 |
| 4.3219 |
1.7685 |
3.8297 |
4.0564 |
2.4797 |
4.8805 |
2.5352 |
| H10 |
3.3732 |
2.1815 |
2.4693 |
2.5565 |
3.4708 |
1.0966 |
2.1607 |
3.8477 |
4.3219 |
| 3.8297 |
1.7685 |
2.4797 |
4.0564 |
2.5352 |
4.8805 |
| H11 |
2.7147 |
2.1643 |
3.0641 |
2.4817 |
1.0970 |
2.8111 |
3.2958 |
2.1450 |
1.7685 |
3.8297 |
| 2.6699 |
3.9675 |
3.0618 |
4.1019 |
2.4660 |
| H12 |
2.7147 |
2.1643 |
3.0641 |
2.4817 |
2.8111 |
1.0970 |
2.1450 |
3.2958 |
3.8297 |
1.7685 |
2.6699 |
| 3.0618 |
3.9675 |
2.4660 |
4.1019 |
| H13 |
2.0658 |
2.7946 |
2.6429 |
3.8120 |
3.2676 |
2.1666 |
1.1040 |
2.6098 |
4.0564 |
2.4797 |
3.9675 |
3.0618 |
| 2.3845 |
1.7781 |
3.5718 |
| H14 |
2.0658 |
2.7946 |
2.6429 |
3.8120 |
2.1666 |
3.2676 |
2.6098 |
1.1040 |
2.4797 |
4.0564 |
3.0618 |
3.9675 |
2.3845 |
| 3.5718 |
1.7781 |
| H15 |
2.0151 |
3.4718 |
3.8179 |
4.3214 |
3.8539 |
2.1807 |
1.0934 |
3.2609 |
4.8805 |
2.5352 |
4.1019 |
2.4660 |
1.7781 |
3.5718 |
| 4.0242 |
| H16 |
2.0151 |
3.4718 |
3.8179 |
4.3214 |
2.1807 |
3.8539 |
3.2609 |
1.0934 |
2.5352 |
4.8805 |
2.4660 |
4.1019 |
3.5718 |
1.7781 |
4.0242 |
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Maximum atom distance is 4.8805Å
between atoms H9 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C7 |
C6 |
111.687 |
|
O1 |
C8 |
C5 |
111.687 |
|
C2 |
C5 |
C8 |
110.159 |
|
C2 |
C6 |
C7 |
110.159 |
|
C5 |
C2 |
C6 |
109.920 |
|
C7 |
O1 |
C8 |
111.749 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C7 |
H13 |
109.463 |
|
O1 |
C7 |
H15 |
106.089 |
|
O1 |
C8 |
H14 |
109.463 |
|
O1 |
C8 |
H16 |
106.089 |
|
C2 |
C5 |
H9 |
111.079 |
|
C2 |
C5 |
H11 |
109.697 |
|
C2 |
C6 |
H10 |
111.079 |
|
C2 |
C6 |
H12 |
109.697 |
|
H3 |
C2 |
H4 |
106.828 |
|
H3 |
C2 |
C5 |
109.107 |
|
H3 |
C2 |
C6 |
109.107 |
|
H4 |
C2 |
C5 |
110.899 |
|
H4 |
C2 |
C6 |
110.899 |
|
C5 |
C8 |
H14 |
109.839 |
|
C5 |
C8 |
H16 |
111.592 |
|
C6 |
C7 |
H13 |
109.839 |
|
C6 |
C7 |
H15 |
111.592 |
|
C7 |
C6 |
H10 |
109.814 |
|
C7 |
C6 |
H12 |
108.559 |
|
C8 |
C5 |
H9 |
109.814 |
|
C8 |
C5 |
H11 |
108.559 |
|
H9 |
C5 |
H11 |
107.460 |
|
H10 |
C6 |
H12 |
107.460 |
|
H13 |
C7 |
H15 |
108.038 |
|
H14 |
C8 |
H16 |
108.038 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.