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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
B3LYP/CEP-121G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.1819 |
-0.0448 |
0.1641 |
|
-0.3119 |
1.1440 |
-0.1407 |
| C2 |
-0.8927 |
0.8263 |
0.1033 |
|
1.0100 |
-0.6775 |
-0.1063 |
| C3 |
-1.0008 |
-0.7272 |
-0.0033 |
|
-0.4788 |
-1.1403 |
-0.0306 |
| O4 |
0.4678 |
1.1019 |
-0.2713 |
|
0.9619 |
0.7005 |
0.3011 |
| O5 |
0.3657 |
-1.1721 |
-0.1403 |
|
-1.2264 |
0.0846 |
0.1262 |
| H6 |
2.1224 |
-0.1165 |
-0.3922 |
|
-0.6044 |
2.0295 |
0.4333 |
| H7 |
1.3729 |
0.0098 |
1.2546 |
|
-0.2881 |
1.3687 |
-1.2258 |
| H8 |
-1.0832 |
1.1711 |
1.1327 |
|
1.4028 |
-0.7592 |
-1.1328 |
| H9 |
-1.5545 |
-1.0579 |
-0.8900 |
|
-0.6857 |
-1.7761 |
0.8384 |
| H10 |
-1.4606 |
-1.1673 |
0.8936 |
|
-0.7901 |
-1.6668 |
-0.9446 |
| H11 |
-1.5513 |
1.3648 |
-0.5854 |
|
1.6757 |
-1.2120 |
0.5785 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
O5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
| 2.2509 |
2.2930 |
1.4193 |
1.4247 |
1.0951 |
1.1084 |
2.7472 |
3.1025 |
2.9623 |
3.1653 |
| C2 |
2.2509 |
|
1.5609 |
1.4378 |
2.3741 |
3.1977 |
2.6693 |
1.1021 |
2.2304 |
2.2184 |
1.0945 |
| C3 |
2.2930 |
1.5609 |
| 2.3610 |
1.4436 |
3.2060 |
2.7856 |
2.2137 |
1.0965 |
1.0998 |
2.2401 |
| O4 |
1.4193 |
1.4378 |
2.3610 |
| 2.2801 |
2.0583 |
2.0833 |
2.0932 |
3.0228 |
3.1977 |
2.0602 |
| O5 |
1.4247 |
2.3741 |
1.4436 |
2.2801 |
| 2.0649 |
2.0874 |
3.0349 |
2.0645 |
2.0987 |
3.2107 |
| H6 |
1.0951 |
3.1977 |
3.2060 |
2.0583 |
2.0649 |
| 1.8137 |
3.7761 |
3.8280 |
3.9491 |
3.9658 |
| H7 |
1.1084 |
2.6693 |
2.7856 |
2.0833 |
2.0874 |
1.8137 |
| 2.7195 |
3.7827 |
3.0895 |
3.7111 |
| H8 |
2.7472 |
1.1021 |
2.2137 |
2.0932 |
3.0349 |
3.7761 |
2.7195 |
| 3.0466 |
2.3807 |
1.7912 |
| H9 |
3.1025 |
2.2304 |
1.0965 |
3.0228 |
2.0645 |
3.8280 |
3.7827 |
3.0466 |
| 1.7895 |
2.4417 |
| H10 |
2.9623 |
2.2184 |
1.0998 |
3.1977 |
2.0987 |
3.9491 |
3.0895 |
2.3807 |
1.7895 |
| 2.9338 |
| H11 |
3.1653 |
1.0945 |
2.2401 |
2.0602 |
3.2107 |
3.9658 |
3.7111 |
1.7912 |
2.4417 |
2.9338 |
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Maximum atom distance is 3.9658Å
between atoms H6 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O4 |
C2 |
103.961 |
|
C1 |
O5 |
C3 |
106.148 |
|
C2 |
C3 |
O5 |
104.342 |
|
C3 |
C2 |
O4 |
103.797 |
|
O4 |
C1 |
O5 |
106.586 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C3 |
H9 |
112.976 |
|
C2 |
C3 |
H10 |
111.811 |
|
C3 |
C2 |
H8 |
111.297 |
|
C3 |
C2 |
H11 |
113.893 |
|
O4 |
C1 |
H6 |
109.218 |
|
O4 |
C1 |
H7 |
110.413 |
|
O4 |
C2 |
H8 |
110.299 |
|
O4 |
C2 |
H11 |
108.125 |
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O5 |
C1 |
H6 |
109.367 |
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O5 |
C1 |
H7 |
110.360 |
|
O5 |
C3 |
H9 |
107.955 |
|
O5 |
C3 |
H10 |
110.480 |
|
H6 |
C1 |
H7 |
110.797 |
|
H8 |
C2 |
H11 |
109.253 |
|
H9 |
C3 |
H10 |
109.127 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.