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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 C4H8O2 (1,3-Dioxane)
1A' CS
1910171554
InChI=1S/C4H8O2/c1-2-5-4-6-3-1/h1-4H2 INChIKey=VDFVNEFVBPFDSB-UHFFFAOYSA-N
PBEPBE/cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.6278 |
-1.2015 |
0.0000 |
|
0.3860 |
-1.1378 |
-0.6278 |
| O2 |
0.0183 |
-0.7713 |
1.1820 |
|
1.3672 |
-0.3507 |
0.0183 |
| O3 |
0.0183 |
-0.7713 |
-1.1820 |
|
-0.8716 |
-1.1102 |
0.0183 |
| C4 |
0.0183 |
0.6600 |
1.2442 |
|
0.9662 |
1.0248 |
0.0183 |
| C5 |
0.0183 |
0.6600 |
-1.2442 |
|
-1.3903 |
0.2253 |
0.0183 |
| C6 |
0.6889 |
1.2510 |
0.0000 |
|
-0.4019 |
1.1847 |
0.6889 |
| H7 |
-0.5935 |
-2.3069 |
0.0000 |
|
0.7411 |
-2.1846 |
-0.5935 |
| H8 |
-1.6936 |
-0.8395 |
0.0000 |
|
0.2697 |
-0.7950 |
-1.6936 |
| H9 |
0.5511 |
0.9318 |
2.1764 |
|
1.7617 |
1.5816 |
0.5511 |
| H10 |
-1.0346 |
1.0353 |
1.3255 |
|
0.9226 |
1.4062 |
-1.0346 |
| H11 |
0.5511 |
0.9318 |
-2.1764 |
|
-2.3604 |
0.1832 |
0.5511 |
| H12 |
-1.0346 |
1.0353 |
-1.3255 |
|
-1.5878 |
0.5546 |
-1.0346 |
| H13 |
1.7645 |
0.9772 |
0.0000 |
|
-0.3139 |
0.9254 |
1.7645 |
| H14 |
0.6112 |
2.3590 |
0.0000 |
|
-0.7579 |
2.2340 |
0.6112 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
O3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.4141 |
1.4141 |
2.3304 |
2.3304 |
2.7836 |
1.1060 |
1.1257 |
3.2677 |
2.6316 |
3.2677 |
2.6316 |
3.2356 |
3.7699 |
| O2 |
1.4141 |
| 2.3641 |
1.4327 |
2.8170 |
2.4366 |
2.0321 |
2.0815 |
2.0429 |
2.0959 |
3.8032 |
3.2650 |
2.7393 |
3.3983 |
| O3 |
1.4141 |
2.3641 |
| 2.8170 |
1.4327 |
2.4366 |
2.0321 |
2.0815 |
3.8032 |
3.2650 |
2.0429 |
2.0959 |
2.7393 |
3.3983 |
| C4 |
2.3304 |
1.4327 |
2.8170 |
| 2.4885 |
1.5320 |
3.2749 |
2.5937 |
1.1076 |
1.1207 |
3.4726 |
2.8023 |
2.1675 |
2.1878 |
| C5 |
2.3304 |
2.8170 |
1.4327 |
2.4885 |
|
1.5320 |
3.2749 |
2.5937 |
3.4726 |
2.8023 |
1.1076 |
1.1207 |
2.1675 |
2.1878 |
| C6 |
2.7836 |
2.4366 |
2.4366 |
1.5320 |
1.5320 |
| 3.7820 |
3.1697 |
2.2040 |
2.1849 |
2.2040 |
2.1849 |
1.1098 |
1.1108 |
| H7 |
1.1060 |
2.0321 |
2.0321 |
3.2749 |
3.2749 |
3.7820 |
| 1.8340 |
4.0665 |
3.6224 |
4.0665 |
3.6224 |
4.0429 |
4.8190 |
| H8 |
1.1257 |
2.0815 |
2.0815 |
2.5937 |
2.5937 |
3.1697 |
1.8340 |
| 3.5936 |
2.3888 |
3.5936 |
2.3888 |
3.9063 |
3.9425 |
| H9 |
3.2677 |
2.0429 |
3.8032 |
1.1076 |
3.4726 |
2.2040 |
4.0665 |
3.5936 |
| 1.8026 |
4.3529 |
3.8456 |
2.4922 |
2.6033 |
| H10 |
2.6316 |
2.0959 |
3.2650 |
1.1207 |
2.8023 |
2.1849 |
3.6224 |
2.3888 |
1.8026 |
| 3.8456 |
2.6510 |
3.0976 |
2.4935 |
| H11 |
3.2677 |
3.8032 |
2.0429 |
3.4726 |
1.1076 |
2.2040 |
4.0665 |
3.5936 |
4.3529 |
3.8456 |
| 1.8026 |
2.4922 |
2.6033 |
| H12 |
2.6316 |
3.2650 |
2.0959 |
2.8023 |
1.1207 |
2.1849 |
3.6224 |
2.3888 |
3.8456 |
2.6510 |
1.8026 |
| 3.0976 |
2.4935 |
| H13 |
3.2356 |
2.7393 |
2.7393 |
2.1675 |
2.1675 |
1.1098 |
4.0429 |
3.9063 |
2.4922 |
3.0976 |
2.4922 |
3.0976 |
| 1.7999 |
| H14 |
3.7699 |
3.3983 |
3.3983 |
2.1878 |
2.1878 |
1.1108 |
4.8190 |
3.9425 |
2.6033 |
2.4935 |
2.6033 |
2.4935 |
1.7999 |
|
Maximum atom distance is 4.8190Å
between atoms H7 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O2 |
C4 |
109.888 |
|
C1 |
O3 |
C5 |
109.888 |
|
O2 |
C1 |
O3 |
113.423 |
|
O2 |
C4 |
C6 |
110.494 |
|
O3 |
C5 |
C6 |
110.494 |
|
C4 |
C6 |
C5 |
108.612 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
H7 |
106.850 |
|
O2 |
C1 |
H8 |
109.560 |
|
O2 |
C4 |
H9 |
106.361 |
|
O2 |
C4 |
H10 |
109.736 |
|
O3 |
C1 |
H7 |
106.850 |
|
O3 |
C1 |
H8 |
109.560 |
|
O3 |
C5 |
H11 |
106.361 |
|
O3 |
C5 |
H12 |
109.736 |
|
C4 |
C6 |
H13 |
109.211 |
|
C4 |
C6 |
H14 |
110.742 |
|
C5 |
C6 |
H13 |
109.211 |
|
C5 |
C6 |
H14 |
110.742 |
|
C6 |
C4 |
H9 |
112.225 |
|
C6 |
C4 |
H10 |
109.936 |
|
C6 |
C5 |
H11 |
112.225 |
|
C6 |
C5 |
H12 |
109.936 |
|
H7 |
C1 |
H8 |
110.532 |
|
H9 |
C4 |
H10 |
107.988 |
|
H11 |
C5 |
H12 |
107.988 |
|
H13 |
C6 |
H14 |
108.297 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.