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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)
1910171554
PBEPBE/6-311G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
-1.4856 |
1.4644 |
-0.5328 |
|
1.6861 |
-1.2235 |
0.5435 |
| H2 |
-0.9889 |
1.1900 |
1.1733 |
|
1.3554 |
-0.7628 |
-1.1626 |
| C3 |
-0.8423 |
0.8640 |
0.1246 |
|
0.9951 |
-0.6837 |
-0.1180 |
| H4 |
-1.5852 |
-0.9476 |
-0.9301 |
|
-0.6799 |
-1.7313 |
0.9034 |
| H5 |
-1.5552 |
-1.0970 |
0.8591 |
|
-0.8078 |
-1.7088 |
-0.8875 |
| C6 |
-1.0373 |
-0.6668 |
-0.0167 |
|
-0.4828 |
-1.1348 |
-0.0014 |
| O7 |
0.5148 |
1.0714 |
-0.2767 |
|
0.9656 |
0.6848 |
0.2969 |
| O8 |
0.2981 |
-1.1877 |
-0.1246 |
|
-1.2225 |
0.0929 |
0.1089 |
| H9 |
2.1048 |
-0.2234 |
-0.3644 |
|
-0.5794 |
2.0335 |
0.3771 |
| H10 |
1.3373 |
-0.0420 |
1.2788 |
|
-0.2490 |
1.3241 |
-1.2690 |
| C11 |
1.1579 |
-0.0997 |
0.1799 |
|
-0.2907 |
1.1264 |
-0.1725 |
Atom - Atom Distances (Å)
| |
H1 |
H2 |
C3 |
H4 |
H5 |
C6 |
O7 |
O8 |
H9 |
H10 |
C11 |
| H1 |
| 1.7979 |
1.0984 |
2.4465 |
2.9160 |
2.2381 |
2.0547 |
3.2221 |
3.9709 |
3.6770 |
3.1532 |
| H2 |
1.7979 |
|
1.1079 |
3.0576 |
2.3770 |
2.2059 |
2.0923 |
2.9991 |
3.7328 |
2.6345 |
2.6943 |
| C3 |
1.0984 |
1.1079 |
| 2.2240 |
2.2121 |
1.5496 |
1.4303 |
2.3606 |
3.1792 |
2.6275 |
2.2210 |
| H4 |
2.4465 |
3.0576 |
2.2240 |
| 1.7956 |
1.1015 |
2.9855 |
2.0623 |
3.8027 |
3.7736 |
3.0782 |
| H5 |
2.9160 |
2.3770 |
2.2121 |
1.7956 |
|
1.1047 |
3.2058 |
2.1002 |
3.9568 |
3.1074 |
2.9693 |
| C6 |
2.2381 |
2.2059 |
1.5496 |
1.1015 |
1.1047 |
| 2.3448 |
1.4375 |
3.1923 |
2.7763 |
2.2758 |
| O7 |
2.0547 |
2.0923 |
1.4303 |
2.9855 |
3.2058 |
2.3448 |
| 2.2746 |
2.0524 |
2.0823 |
1.4120 |
| O8 |
3.2221 |
2.9991 |
2.3606 |
2.0623 |
2.1002 |
1.4375 |
2.2746 |
| 2.0619 |
2.0886 |
1.4197 |
| H9 |
3.9709 |
3.7328 |
3.1792 |
3.8027 |
3.9568 |
3.1923 |
2.0524 |
2.0619 |
| 1.8227 |
1.0992 |
| H10 |
3.6770 |
2.6345 |
2.6275 |
3.7736 |
3.1074 |
2.7763 |
2.0823 |
2.0886 |
1.8227 |
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1.1150 |
| C11 |
3.1532 |
2.6943 |
2.2210 |
3.0782 |
2.9693 |
2.2758 |
1.4120 |
1.4197 |
1.0992 |
1.1150 |
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Maximum atom distance is 3.9709Å
between atoms H1 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O4 |
C2 |
36.013 |
|
C1 |
O5 |
C3 |
19.111 |
|
C2 |
C3 |
O5 |
84.486 |
|
C3 |
C2 |
O4 |
33.797 |
|
O4 |
C1 |
O5 |
37.864 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C3 |
H9 |
111.649 |
|
C2 |
C3 |
H10 |
78.197 |
|
C3 |
C2 |
H8 |
45.598 |
|
C3 |
C2 |
H11 |
53.466 |
|
O4 |
C1 |
H6 |
26.725 |
|
O4 |
C1 |
H7 |
82.606 |
|
O4 |
C2 |
H8 |
39.801 |
|
O4 |
C2 |
H11 |
64.348 |
|
O5 |
C1 |
H6 |
19.658 |
|
O5 |
C1 |
H7 |
78.214 |
|
O5 |
C3 |
H9 |
92.671 |
|
O5 |
C3 |
H10 |
79.385 |
|
H6 |
C1 |
H7 |
66.055 |
|
H8 |
C2 |
H11 |
28.234 |
|
H9 |
C3 |
H10 |
34.979 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.