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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
B3PW91/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
0.0000 |
1.4245 |
0.0000 |
|
0.0000 |
0.0000 |
1.4245 |
| C2 |
0.0645 |
-1.4631 |
0.0000 |
|
-0.0189 |
0.0617 |
-1.4631 |
| H3 |
-0.9962 |
-1.7560 |
0.0000 |
|
0.2925 |
-0.9523 |
-1.7560 |
| H4 |
0.6474 |
-2.3924 |
0.0000 |
|
-0.1900 |
0.6188 |
-2.3924 |
| C5 |
0.3581 |
-0.6350 |
1.2545 |
|
1.0941 |
0.7106 |
-0.6350 |
| C6 |
0.3581 |
-0.6350 |
-1.2545 |
|
-1.3043 |
-0.0260 |
-0.6350 |
| C7 |
-0.3532 |
0.7130 |
-1.1718 |
|
-1.0165 |
-0.6816 |
0.7130 |
| C8 |
-0.3532 |
0.7130 |
1.1718 |
|
1.2238 |
0.0064 |
0.7130 |
| H9 |
0.0436 |
-1.1668 |
2.1619 |
|
2.0539 |
0.6764 |
-1.1668 |
| H10 |
0.0436 |
-1.1668 |
-2.1619 |
|
-2.0795 |
-0.5930 |
-1.1668 |
| H11 |
1.4386 |
-0.4572 |
1.3377 |
|
0.8564 |
1.7679 |
-0.4572 |
| H12 |
1.4386 |
-0.4572 |
-1.3377 |
|
-1.7011 |
0.9825 |
-0.4572 |
| H13 |
-1.4482 |
0.5604 |
-1.2016 |
|
-0.7236 |
-1.7371 |
0.5604 |
| H14 |
-1.4482 |
0.5604 |
1.2016 |
|
1.5738 |
-1.0316 |
0.5604 |
| H15 |
-0.0826 |
1.3606 |
-2.0122 |
|
-1.8993 |
-0.6696 |
1.3606 |
| H16 |
-0.0826 |
1.3606 |
2.0122 |
|
1.9478 |
0.5118 |
1.3606 |
Atom - Atom Distances (Å)
| |
O1 |
C2 |
H3 |
H4 |
C5 |
C6 |
C7 |
C8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| O1 |
| 2.8883 |
3.3329 |
3.8714 |
2.4379 |
2.4379 |
1.4156 |
1.4156 |
3.3750 |
3.3750 |
2.7203 |
2.7203 |
2.0707 |
2.0707 |
2.0149 |
2.0149 |
| C2 |
2.8883 |
|
1.1004 |
1.0969 |
1.5316 |
1.5316 |
2.5066 |
2.5066 |
2.1823 |
2.1823 |
2.1655 |
2.1655 |
2.7976 |
2.7976 |
3.4704 |
3.4704 |
| H3 |
3.3329 |
1.1004 |
| 1.7625 |
2.1598 |
2.1598 |
2.8076 |
2.8076 |
2.4703 |
2.4703 |
3.0667 |
3.0667 |
2.6484 |
2.6484 |
3.8206 |
3.8206 |
| H4 |
3.8714 |
1.0969 |
1.7625 |
| 2.1785 |
2.1785 |
3.4666 |
3.4666 |
2.5574 |
2.5574 |
2.4820 |
2.4820 |
3.8150 |
3.8150 |
4.3204 |
4.3204 |
| C5 |
2.4379 |
1.5316 |
2.1598 |
2.1785 |
| 2.5090 |
2.8653 |
1.5264 |
1.0978 |
3.4719 |
1.0982 |
2.8140 |
3.2748 |
2.1666 |
3.8533 |
2.1795 |
| C6 |
2.4379 |
1.5316 |
2.1598 |
2.1785 |
2.5090 |
|
1.5264 |
2.8653 |
3.4719 |
1.0978 |
2.8140 |
1.0982 |
2.1666 |
3.2748 |
2.1795 |
3.8533 |
| C7 |
1.4156 |
2.5066 |
2.8076 |
3.4666 |
2.8653 |
1.5264 |
| 2.3436 |
3.8477 |
2.1614 |
3.2981 |
2.1465 |
1.1060 |
2.6183 |
1.0949 |
3.2604 |
| C8 |
1.4156 |
2.5066 |
2.8076 |
3.4666 |
1.5264 |
2.8653 |
2.3436 |
| 2.1614 |
3.8477 |
2.1465 |
3.2981 |
2.6183 |
1.1060 |
3.2604 |
1.0949 |
| H9 |
3.3750 |
2.1823 |
2.4703 |
2.5574 |
1.0978 |
3.4719 |
3.8477 |
2.1614 |
| 4.3239 |
1.7689 |
3.8337 |
4.0648 |
2.4761 |
4.8813 |
2.5350 |
| H10 |
3.3750 |
2.1823 |
2.4703 |
2.5574 |
3.4719 |
1.0978 |
2.1614 |
3.8477 |
4.3239 |
| 3.8337 |
1.7689 |
2.4761 |
4.0648 |
2.5350 |
4.8813 |
| H11 |
2.7203 |
2.1655 |
3.0667 |
2.4820 |
1.0982 |
2.8140 |
3.2981 |
2.1465 |
1.7689 |
3.8337 |
| 2.6754 |
3.9771 |
3.0640 |
4.1037 |
2.4644 |
| H12 |
2.7203 |
2.1655 |
3.0667 |
2.4820 |
2.8140 |
1.0982 |
2.1465 |
3.2981 |
3.8337 |
1.7689 |
2.6754 |
| 3.0640 |
3.9771 |
2.4644 |
4.1037 |
| H13 |
2.0707 |
2.7976 |
2.6484 |
3.8150 |
3.2748 |
2.1666 |
1.1060 |
2.6183 |
4.0648 |
2.4761 |
3.9771 |
3.0640 |
| 2.4033 |
1.7783 |
3.5825 |
| H14 |
2.0707 |
2.7976 |
2.6484 |
3.8150 |
2.1666 |
3.2748 |
2.6183 |
1.1060 |
2.4761 |
4.0648 |
3.0640 |
3.9771 |
2.4033 |
| 3.5825 |
1.7783 |
| H15 |
2.0149 |
3.4704 |
3.8206 |
4.3204 |
3.8533 |
2.1795 |
1.0949 |
3.2604 |
4.8813 |
2.5350 |
4.1037 |
2.4644 |
1.7783 |
3.5825 |
| 4.0244 |
| H16 |
2.0149 |
3.4704 |
3.8206 |
4.3204 |
2.1795 |
3.8533 |
3.2604 |
1.0949 |
2.5350 |
4.8813 |
2.4644 |
4.1037 |
3.5825 |
1.7783 |
4.0244 |
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Maximum atom distance is 4.8813Å
between atoms H9 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C7 |
C6 |
111.868 |
|
O1 |
C8 |
C5 |
111.868 |
|
C2 |
C5 |
C8 |
110.110 |
|
C2 |
C6 |
C7 |
110.110 |
|
C5 |
C2 |
C6 |
109.986 |
|
C7 |
O1 |
C8 |
111.737 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C7 |
H13 |
109.797 |
|
O1 |
C7 |
H15 |
106.051 |
|
O1 |
C8 |
H14 |
109.797 |
|
O1 |
C8 |
H16 |
106.051 |
|
C2 |
C5 |
H9 |
111.112 |
|
C2 |
C5 |
H11 |
109.765 |
|
C2 |
C6 |
H10 |
111.112 |
|
C2 |
C6 |
H12 |
109.765 |
|
H3 |
C2 |
H4 |
106.659 |
|
H3 |
C2 |
C5 |
109.189 |
|
H3 |
C2 |
C6 |
109.189 |
|
H4 |
C2 |
C5 |
110.868 |
|
H4 |
C2 |
C6 |
110.868 |
|
C5 |
C8 |
H14 |
109.755 |
|
C5 |
C8 |
H16 |
111.441 |
|
C6 |
C7 |
H13 |
109.755 |
|
C6 |
C7 |
H15 |
111.441 |
|
C7 |
C6 |
H10 |
109.828 |
|
C7 |
C6 |
H12 |
108.641 |
|
C8 |
C5 |
H9 |
109.828 |
|
C8 |
C5 |
H11 |
108.641 |
|
H9 |
C5 |
H11 |
107.312 |
|
H10 |
C6 |
H12 |
107.312 |
|
H13 |
C7 |
H15 |
107.792 |
|
H14 |
C8 |
H16 |
107.792 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.