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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
CCD/3-21G
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-0.6448 |
-1.2362 |
0.0000 |
|
0.4013 |
-1.1692 |
-0.6448 |
O2 |
0.0127 |
-0.7824 |
1.2104 |
|
1.3988 |
-0.3471 |
0.0127 |
O3 |
0.0127 |
-0.7824 |
-1.2104 |
|
-0.8908 |
-1.1330 |
0.0127 |
C4 |
0.0127 |
0.6924 |
1.2591 |
|
0.9661 |
1.0636 |
0.0127 |
C5 |
0.0127 |
0.6924 |
-1.2591 |
|
-1.4156 |
0.2461 |
0.0127 |
C6 |
0.7184 |
1.2539 |
0.0000 |
|
-0.4071 |
1.1860 |
0.7184 |
H7 |
-0.5804 |
-2.3258 |
0.0000 |
|
0.7551 |
-2.1999 |
-0.5804 |
H8 |
-1.6981 |
-0.8982 |
0.0000 |
|
0.2916 |
-0.8496 |
-1.6981 |
H9 |
0.5384 |
0.9622 |
2.1809 |
|
1.7504 |
1.6181 |
0.5384 |
H10 |
-1.0246 |
1.0699 |
1.3043 |
|
0.8864 |
1.4354 |
-1.0246 |
H11 |
0.5384 |
0.9622 |
-2.1809 |
|
-2.3752 |
0.2021 |
0.5384 |
H12 |
-1.0246 |
1.0699 |
-1.3043 |
|
-1.5810 |
0.5886 |
-1.0246 |
H13 |
1.7604 |
0.9111 |
0.0000 |
|
-0.2958 |
0.8618 |
1.7604 |
H14 |
0.6929 |
2.3524 |
0.0000 |
|
-0.7637 |
2.2249 |
0.6929 |
Atom - Atom Distances (Å)
|
C1 |
O2 |
O3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
C1 |
|
1.4503 |
1.4503 |
2.3952 |
2.3952 |
2.8388 |
1.0916 |
1.1062 |
3.3150 |
2.6765 |
3.3150 |
2.6765 |
3.2243 |
3.8297 |
O2 |
1.4503 |
| 2.4208 |
1.4756 |
2.8763 |
2.4718 |
2.0492 |
2.0989 |
2.0645 |
2.1251 |
3.8498 |
3.2911 |
2.7180 |
3.4285 |
O3 |
1.4503 |
2.4208 |
| 2.8763 |
1.4756 |
2.4718 |
2.0492 |
2.0989 |
3.8498 |
3.2911 |
2.0645 |
2.1251 |
2.7180 |
3.4285 |
C4 |
2.3952 |
1.4756 |
2.8763 |
| 2.5181 |
1.5487 |
3.3237 |
2.6537 |
1.0950 |
1.1048 |
3.4903 |
2.7910 |
2.1651 |
2.1917 |
C5 |
2.3952 |
2.8763 |
1.4756 |
2.5181 |
|
1.5487 |
3.3237 |
2.6537 |
3.4903 |
2.7910 |
1.0950 |
1.1048 |
2.1651 |
2.1917 |
C6 |
2.8388 |
2.4718 |
2.4718 |
1.5487 |
1.5487 |
| 3.8081 |
3.2359 |
2.2077 |
2.1848 |
2.2077 |
2.1848 |
1.0970 |
1.0988 |
H7 |
1.0916 |
2.0492 |
2.0492 |
3.3237 |
3.3237 |
3.8081 |
| 1.8131 |
4.1012 |
3.6647 |
4.1012 |
3.6647 |
3.9947 |
4.8484 |
H8 |
1.1062 |
2.0989 |
2.0989 |
2.6537 |
2.6537 |
3.2359 |
1.8131 |
| 3.6358 |
2.4553 |
3.6358 |
2.4553 |
3.9032 |
4.0352 |
H9 |
3.3150 |
2.0645 |
3.8498 |
1.0950 |
3.4903 |
2.2077 |
4.1012 |
3.6358 |
| 1.7953 |
4.3618 |
3.8212 |
2.5005 |
2.5909 |
H10 |
2.6765 |
2.1251 |
3.2911 |
1.1048 |
2.7910 |
2.1848 |
3.6647 |
2.4553 |
1.7953 |
| 3.8212 |
2.6087 |
3.0794 |
2.5091 |
H11 |
3.3150 |
3.8498 |
2.0645 |
3.4903 |
1.0950 |
2.2077 |
4.1012 |
3.6358 |
4.3618 |
3.8212 |
| 1.7953 |
2.5005 |
2.5909 |
H12 |
2.6765 |
3.2911 |
2.1251 |
2.7910 |
1.1048 |
2.1848 |
3.6647 |
2.4553 |
3.8212 |
2.6087 |
1.7953 |
| 3.0794 |
2.5091 |
H13 |
3.2243 |
2.7180 |
2.7180 |
2.1651 |
2.1651 |
1.0970 |
3.9947 |
3.9032 |
2.5005 |
3.0794 |
2.5005 |
3.0794 |
| 1.7935 |
H14 |
3.8297 |
3.4285 |
3.4285 |
2.1917 |
2.1917 |
1.0988 |
4.8484 |
4.0352 |
2.5909 |
2.5091 |
2.5909 |
2.5091 |
1.7935 |
|
Maximum atom distance is 4.8484Å
between atoms H7 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
O2 |
C4 |
109.891 |
|
C1 |
O3 |
C5 |
109.891 |
O2 |
C1 |
O3 |
113.151 |
|
O2 |
C4 |
C6 |
109.606 |
O3 |
C5 |
C6 |
109.606 |
|
C4 |
C6 |
C5 |
108.775 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O2 |
C1 |
H7 |
106.596 |
|
O2 |
C1 |
H8 |
109.639 |
O2 |
C4 |
H9 |
105.907 |
|
O2 |
C4 |
H10 |
110.054 |
O3 |
C1 |
H7 |
106.596 |
|
O3 |
C1 |
H8 |
109.639 |
O3 |
C5 |
H11 |
105.907 |
|
O3 |
C5 |
H12 |
110.054 |
C4 |
C6 |
H13 |
108.636 |
|
C4 |
C6 |
H14 |
110.603 |
C5 |
C6 |
H13 |
108.636 |
|
C5 |
C6 |
H14 |
110.603 |
C6 |
C4 |
H9 |
112.106 |
|
C6 |
C4 |
H10 |
109.709 |
C6 |
C5 |
H11 |
112.106 |
|
C6 |
C5 |
H12 |
109.709 |
H7 |
C1 |
H8 |
111.167 |
|
H9 |
C4 |
H10 |
109.392 |
H11 |
C5 |
H12 |
109.392 |
|
H13 |
C6 |
H14 |
109.537 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.