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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/3-21G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
0.0000 |
1.4573 |
0.0000 |
|
0.0000 |
0.0000 |
1.4573 |
| C2 |
0.0562 |
-1.4730 |
0.0000 |
|
0.0103 |
0.0552 |
-1.4730 |
| H3 |
-1.0106 |
-1.7379 |
0.0000 |
|
-0.1862 |
-0.9933 |
-1.7379 |
| H4 |
0.6323 |
-2.4052 |
0.0000 |
|
0.1165 |
0.6215 |
-2.4052 |
| C5 |
0.3724 |
-0.6403 |
1.2649 |
|
1.3118 |
0.1330 |
-0.6403 |
| C6 |
0.3724 |
-0.6403 |
-1.2649 |
|
-1.1746 |
0.5990 |
-0.6403 |
| C7 |
-0.3659 |
0.7078 |
-1.2026 |
|
-1.2494 |
-0.1381 |
0.7078 |
| C8 |
-0.3659 |
0.7078 |
1.2026 |
|
1.1147 |
-0.5811 |
0.7078 |
| H9 |
0.0776 |
-1.1812 |
2.1722 |
|
2.1493 |
-0.3238 |
-1.1812 |
| H10 |
0.0776 |
-1.1812 |
-2.1722 |
|
-2.1207 |
0.4764 |
-1.1812 |
| H11 |
1.4504 |
-0.4462 |
1.3117 |
|
1.5564 |
1.1840 |
-0.4462 |
| H12 |
1.4504 |
-0.4462 |
-1.3117 |
|
-1.0221 |
1.6672 |
-0.4462 |
| H13 |
-1.4542 |
0.5308 |
-1.2277 |
|
-1.4745 |
-1.2032 |
0.5308 |
| H14 |
-1.4542 |
0.5308 |
1.2277 |
|
0.9388 |
-1.6554 |
0.5308 |
| H15 |
-0.0921 |
1.3527 |
-2.0417 |
|
-2.0237 |
0.2855 |
1.3527 |
| H16 |
-0.0921 |
1.3527 |
2.0417 |
|
1.9898 |
-0.4666 |
1.3527 |
Atom - Atom Distances (Å)
| |
O1 |
C2 |
H3 |
H4 |
C5 |
C6 |
C7 |
C8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| O1 |
| 2.9309 |
3.3512 |
3.9139 |
2.4776 |
2.4776 |
1.4635 |
1.4635 |
3.4185 |
3.4185 |
2.7290 |
2.7290 |
2.1166 |
2.1166 |
2.0464 |
2.0464 |
| C2 |
2.9309 |
|
1.0992 |
1.0958 |
1.5470 |
1.5470 |
2.5260 |
2.5260 |
2.1918 |
2.1918 |
2.1723 |
2.1723 |
2.7935 |
2.7935 |
3.4893 |
3.4893 |
| H3 |
3.3512 |
1.0992 |
| 1.7733 |
2.1719 |
2.1719 |
2.8006 |
2.8006 |
2.4925 |
2.4925 |
3.0733 |
3.0733 |
2.6174 |
2.6174 |
3.8163 |
3.8163 |
| H4 |
3.9139 |
1.0958 |
1.7733 |
| 2.1869 |
2.1869 |
3.4833 |
3.4833 |
2.5543 |
2.5543 |
2.4954 |
2.4954 |
3.8054 |
3.8054 |
4.3376 |
4.3376 |
| C5 |
2.4776 |
1.5470 |
2.1719 |
2.1869 |
| 2.5297 |
2.9070 |
1.5383 |
1.0967 |
3.4918 |
1.0964 |
2.7997 |
3.3046 |
2.1701 |
3.8886 |
2.1889 |
| C6 |
2.4776 |
1.5470 |
2.1719 |
2.1869 |
2.5297 |
|
1.5383 |
2.9070 |
3.4918 |
1.0967 |
2.7997 |
1.0964 |
2.1701 |
3.3046 |
2.1889 |
3.8886 |
| C7 |
1.4635 |
2.5260 |
2.8006 |
3.4833 |
2.9070 |
1.5383 |
| 2.4052 |
3.8929 |
2.1691 |
3.3094 |
2.1547 |
1.1029 |
2.6687 |
1.0931 |
3.3191 |
| C8 |
1.4635 |
2.5260 |
2.8006 |
3.4833 |
1.5383 |
2.9070 |
2.4052 |
| 2.1691 |
3.8929 |
2.1547 |
3.3094 |
2.6687 |
1.1029 |
3.3191 |
1.0931 |
| H9 |
3.4185 |
2.1918 |
2.4925 |
2.5543 |
1.0967 |
3.4918 |
3.8929 |
2.1691 |
| 4.3444 |
1.7791 |
3.8160 |
4.1032 |
2.4838 |
4.9200 |
2.5429 |
| H10 |
3.4185 |
2.1918 |
2.4925 |
2.5543 |
3.4918 |
1.0967 |
2.1691 |
3.8929 |
4.3444 |
| 3.8160 |
1.7791 |
2.4838 |
4.1032 |
2.5429 |
4.9200 |
| H11 |
2.7290 |
2.1723 |
3.0733 |
2.4954 |
1.0964 |
2.7997 |
3.3094 |
2.1547 |
1.7791 |
3.8160 |
| 2.6233 |
3.9799 |
3.0657 |
4.1061 |
2.4796 |
| H12 |
2.7290 |
2.1723 |
3.0733 |
2.4954 |
2.7997 |
1.0964 |
2.1547 |
3.3094 |
3.8160 |
1.7791 |
2.6233 |
| 3.0657 |
3.9799 |
2.4796 |
4.1061 |
| H13 |
2.1166 |
2.7935 |
2.6174 |
3.8054 |
3.3046 |
2.1701 |
1.1029 |
2.6687 |
4.1032 |
2.4838 |
3.9799 |
3.0657 |
| 2.4553 |
1.7870 |
3.6358 |
| H14 |
2.1166 |
2.7935 |
2.6174 |
3.8054 |
2.1701 |
3.3046 |
2.6687 |
1.1029 |
2.4838 |
4.1032 |
3.0657 |
3.9799 |
2.4553 |
| 3.6358 |
1.7870 |
| H15 |
2.0464 |
3.4893 |
3.8163 |
4.3376 |
3.8886 |
2.1889 |
1.0931 |
3.3191 |
4.9200 |
2.5429 |
4.1061 |
2.4796 |
1.7870 |
3.6358 |
| 4.0833 |
| H16 |
2.0464 |
3.4893 |
3.8163 |
4.3376 |
2.1889 |
3.8886 |
3.3191 |
1.0931 |
2.5429 |
4.9200 |
2.4796 |
4.1061 |
3.6358 |
1.7870 |
4.0833 |
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Maximum atom distance is 4.9200Å
between atoms H9 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C7 |
C6 |
111.227 |
|
O1 |
C8 |
C5 |
111.227 |
|
C2 |
C5 |
C8 |
109.911 |
|
C2 |
C6 |
C7 |
109.911 |
|
C5 |
C2 |
C6 |
109.691 |
|
C7 |
O1 |
C8 |
110.517 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C7 |
H13 |
110.337 |
|
O1 |
C7 |
H15 |
105.427 |
|
O1 |
C8 |
H14 |
110.337 |
|
O1 |
C8 |
H16 |
105.427 |
|
C2 |
C5 |
H9 |
110.856 |
|
C2 |
C5 |
H11 |
109.338 |
|
C2 |
C6 |
H10 |
110.856 |
|
C2 |
C6 |
H12 |
109.338 |
|
H3 |
C2 |
H4 |
107.777 |
|
H3 |
C2 |
C5 |
109.152 |
|
H3 |
C2 |
C6 |
109.152 |
|
H4 |
C2 |
C5 |
110.513 |
|
H4 |
C2 |
C6 |
110.513 |
|
C5 |
C8 |
H14 |
109.391 |
|
C5 |
C8 |
H16 |
111.457 |
|
C6 |
C7 |
H13 |
109.391 |
|
C6 |
C7 |
H15 |
111.457 |
|
C7 |
C6 |
H10 |
109.678 |
|
C7 |
C6 |
H12 |
108.573 |
|
C8 |
C5 |
H9 |
109.678 |
|
C8 |
C5 |
H11 |
108.573 |
|
H9 |
C5 |
H11 |
108.436 |
|
H10 |
C6 |
H12 |
108.436 |
|
H13 |
C7 |
H15 |
108.928 |
|
H14 |
C8 |
H16 |
108.928 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.