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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
mPW1PW91/6-31G
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-0.6227 |
-1.2421 |
0.0000 |
|
0.4070 |
-1.1736 |
-0.6227 |
O2 |
0.0139 |
-0.7695 |
1.1911 |
|
1.3775 |
-0.3368 |
0.0139 |
O3 |
0.0139 |
-0.7695 |
-1.1911 |
|
-0.8733 |
-1.1173 |
0.0139 |
C4 |
0.0139 |
0.6850 |
1.2466 |
|
0.9533 |
1.0556 |
0.0139 |
C5 |
0.0139 |
0.6850 |
-1.2466 |
|
-1.4022 |
0.2387 |
0.0139 |
C6 |
0.6893 |
1.2517 |
0.0000 |
|
-0.4101 |
1.1826 |
0.6893 |
H7 |
-0.5304 |
-2.3231 |
0.0000 |
|
0.7612 |
-2.1949 |
-0.5304 |
H8 |
-1.6797 |
-0.9273 |
0.0000 |
|
0.3038 |
-0.8761 |
-1.6797 |
H9 |
0.5434 |
0.9450 |
2.1621 |
|
1.7332 |
1.6012 |
0.5434 |
H10 |
-1.0238 |
1.0451 |
1.3214 |
|
0.9061 |
1.4204 |
-1.0238 |
H11 |
0.5434 |
0.9450 |
-2.1621 |
|
-2.3524 |
0.1844 |
0.5434 |
H12 |
-1.0238 |
1.0451 |
-1.3214 |
|
-1.5909 |
0.5545 |
-1.0238 |
H13 |
1.7434 |
0.9596 |
0.0000 |
|
-0.3144 |
0.9067 |
1.7434 |
H14 |
0.6381 |
2.3460 |
0.0000 |
|
-0.7687 |
2.2165 |
0.6381 |
Atom - Atom Distances (Å)
|
C1 |
O2 |
O3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
C1 |
|
1.4309 |
1.4309 |
2.3818 |
2.3818 |
2.8179 |
1.0849 |
1.1029 |
3.2891 |
2.6718 |
3.2891 |
2.6718 |
3.2320 |
3.8032 |
O2 |
1.4309 |
| 2.3822 |
1.4555 |
2.8386 |
2.4413 |
2.0320 |
2.0766 |
2.0403 |
2.0944 |
3.8032 |
3.2684 |
2.7202 |
3.3934 |
O3 |
1.4309 |
2.3822 |
| 2.8386 |
1.4555 |
2.4413 |
2.0320 |
2.0766 |
3.8032 |
3.2684 |
2.0403 |
2.0944 |
2.7202 |
3.3934 |
C4 |
2.3818 |
1.4555 |
2.8386 |
| 2.4932 |
1.5268 |
3.3014 |
2.6498 |
1.0891 |
1.1010 |
3.4594 |
2.7931 |
2.1495 |
2.1686 |
C5 |
2.3818 |
2.8386 |
1.4555 |
2.4932 |
|
1.5268 |
3.3014 |
2.6498 |
3.4594 |
2.7931 |
1.0891 |
1.1010 |
2.1495 |
2.1686 |
C6 |
2.8179 |
2.4413 |
2.4413 |
1.5268 |
1.5268 |
| 3.7772 |
3.2187 |
2.1886 |
2.1734 |
2.1886 |
2.1734 |
1.0938 |
1.0956 |
H7 |
1.0849 |
2.0320 |
2.0320 |
3.3014 |
3.3014 |
3.7772 |
| 1.8081 |
4.0631 |
3.6517 |
4.0631 |
3.6517 |
3.9933 |
4.8132 |
H8 |
1.1029 |
2.0766 |
2.0766 |
2.6498 |
2.6498 |
3.2187 |
1.8081 |
| 3.6225 |
2.4631 |
3.6225 |
2.4631 |
3.9087 |
4.0109 |
H9 |
3.2891 |
2.0403 |
3.8032 |
1.0891 |
3.4594 |
2.1886 |
4.0631 |
3.6225 |
| 1.7813 |
4.3243 |
3.8212 |
2.4729 |
2.5781 |
H10 |
2.6718 |
2.0944 |
3.2684 |
1.1010 |
2.7931 |
2.1734 |
3.6517 |
2.4631 |
1.7813 |
| 3.8212 |
2.6429 |
3.0677 |
2.4901 |
H11 |
3.2891 |
3.8032 |
2.0403 |
3.4594 |
1.0891 |
2.1886 |
4.0631 |
3.6225 |
4.3243 |
3.8212 |
| 1.7813 |
2.4729 |
2.5781 |
H12 |
2.6718 |
3.2684 |
2.0944 |
2.7931 |
1.1010 |
2.1734 |
3.6517 |
2.4631 |
3.8212 |
2.6429 |
1.7813 |
| 3.0677 |
2.4901 |
H13 |
3.2320 |
2.7202 |
2.7202 |
2.1495 |
2.1495 |
1.0938 |
3.9933 |
3.9087 |
2.4729 |
3.0677 |
2.4729 |
3.0677 |
| 1.7731 |
H14 |
3.8032 |
3.3934 |
3.3934 |
2.1686 |
2.1686 |
1.0956 |
4.8132 |
4.0109 |
2.5781 |
2.4901 |
2.5781 |
2.4901 |
1.7731 |
|
Maximum atom distance is 4.8132Å
between atoms H7 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
O2 |
C4 |
111.210 |
|
C1 |
O3 |
C5 |
111.210 |
O2 |
C1 |
O3 |
112.699 |
|
O2 |
C4 |
C6 |
109.864 |
O3 |
C5 |
C6 |
109.864 |
|
C4 |
C6 |
C5 |
109.460 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O2 |
C1 |
H7 |
106.934 |
|
O2 |
C1 |
H8 |
109.397 |
O2 |
C4 |
H9 |
105.701 |
|
O2 |
C4 |
H10 |
109.235 |
O3 |
C1 |
H7 |
106.934 |
|
O3 |
C1 |
H8 |
109.397 |
O3 |
C5 |
H11 |
105.701 |
|
O3 |
C5 |
H12 |
109.235 |
C4 |
C6 |
H13 |
109.098 |
|
C4 |
C6 |
H14 |
110.492 |
C5 |
C6 |
H13 |
109.098 |
|
C5 |
C6 |
H14 |
110.492 |
C6 |
C4 |
H9 |
112.500 |
|
C6 |
C4 |
H10 |
110.551 |
C6 |
C5 |
H11 |
112.500 |
|
C6 |
C5 |
H12 |
110.551 |
H7 |
C1 |
H8 |
111.467 |
|
H9 |
C4 |
H10 |
108.840 |
H11 |
C5 |
H12 |
108.840 |
|
H13 |
C6 |
H14 |
108.164 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.