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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 C3H6O2 (1,3-Dioxolane)
1A C2
1910171554
InChI=1S/C3H6O2/c1-2-5-3-4-1/h1-3H2 INChIKey=WNXJIVFYUVYPPR-UHFFFAOYSA-N
CID/6-31G*
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
1.1997 |
|
1.1912 |
-0.1418 |
0.0000 |
| C2 |
-0.2966 |
0.6966 |
-0.9400 |
|
-0.9684 |
-0.1834 |
0.6966 |
| C3 |
0.2966 |
-0.6966 |
-0.9400 |
|
-0.8983 |
0.4056 |
-0.6966 |
| O4 |
0.0000 |
1.1370 |
0.3712 |
|
0.3686 |
-0.0439 |
1.1370 |
| O5 |
0.0000 |
-1.1370 |
0.3712 |
|
0.3686 |
-0.0439 |
-1.1370 |
| H6 |
0.8931 |
0.0365 |
1.8236 |
|
1.9164 |
0.6712 |
0.0365 |
| H7 |
-0.8931 |
-0.0365 |
1.8236 |
|
1.7052 |
-1.1025 |
-0.0365 |
| H8 |
-1.3752 |
0.6680 |
-1.1079 |
|
-1.2627 |
-1.2345 |
0.6680 |
| H9 |
1.3752 |
-0.6680 |
-1.1079 |
|
-0.9375 |
1.4965 |
-0.6680 |
| H10 |
-0.1632 |
-1.3832 |
-1.6445 |
|
-1.6523 |
0.0324 |
-1.3832 |
| H11 |
0.1632 |
1.3832 |
-1.6445 |
|
-1.6137 |
0.3565 |
1.3832 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
O5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
| 2.2696 |
2.2696 |
1.4068 |
1.4068 |
1.0901 |
1.0901 |
2.7680 |
2.7680 |
3.1669 |
3.1669 |
| C2 |
2.2696 |
|
1.5142 |
1.4146 |
2.2736 |
3.0804 |
2.9208 |
1.0920 |
2.1645 |
2.1999 |
1.0859 |
| C3 |
2.2696 |
1.5142 |
| 2.2736 |
1.4146 |
2.9208 |
3.0804 |
2.1645 |
1.0920 |
1.0859 |
2.1999 |
| O4 |
1.4068 |
1.4146 |
2.2736 |
| 2.2740 |
2.0293 |
2.0699 |
2.0733 |
2.7086 |
3.2313 |
2.0373 |
| O5 |
1.4068 |
2.2736 |
1.4146 |
2.2740 |
| 2.0699 |
2.0293 |
2.7086 |
2.0733 |
2.0373 |
3.2313 |
| H6 |
1.0901 |
3.0804 |
2.9208 |
2.0293 |
2.0699 |
| 1.7877 |
3.7600 |
3.0533 |
3.8935 |
3.7914 |
| H7 |
1.0901 |
2.9208 |
3.0804 |
2.0699 |
2.0293 |
1.7877 |
| 3.0533 |
3.7600 |
3.7914 |
3.8935 |
| H8 |
2.7680 |
1.0920 |
2.1645 |
2.0733 |
2.7086 |
3.7600 |
3.0533 |
| 3.0577 |
2.4422 |
1.7794 |
| H9 |
2.7680 |
2.1645 |
1.0920 |
2.7086 |
2.0733 |
3.0533 |
3.7600 |
3.0577 |
| 1.7794 |
2.4422 |
| H10 |
3.1669 |
2.1999 |
1.0859 |
3.2313 |
2.0373 |
3.8935 |
3.7914 |
2.4422 |
1.7794 |
| 2.7855 |
| H11 |
3.1669 |
1.0859 |
2.1999 |
2.0373 |
3.2313 |
3.7914 |
3.8935 |
1.7794 |
2.4422 |
2.7855 |
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Maximum atom distance is 3.8935Å
between atoms H6 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O4 |
C2 |
107.111 |
|
C1 |
O5 |
C3 |
107.111 |
|
C2 |
C3 |
O5 |
101.789 |
|
C3 |
C2 |
O4 |
101.789 |
|
O4 |
C1 |
O5 |
107.844 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C3 |
H9 |
111.273 |
|
C2 |
C3 |
H10 |
114.573 |
|
C3 |
C2 |
H8 |
111.273 |
|
C3 |
C2 |
H11 |
114.573 |
|
O4 |
C1 |
H6 |
108.059 |
|
O4 |
C1 |
H7 |
111.356 |
|
O4 |
C2 |
H8 |
110.962 |
|
O4 |
C2 |
H11 |
108.409 |
|
O5 |
C1 |
H6 |
111.356 |
|
O5 |
C1 |
H7 |
108.059 |
|
O5 |
C3 |
H9 |
110.962 |
|
O5 |
C3 |
H10 |
108.409 |
|
H6 |
C1 |
H7 |
110.164 |
|
H8 |
C2 |
H11 |
109.575 |
|
H9 |
C3 |
H10 |
109.575 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.