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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
HF/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 |
1.2439 |
|
1.2439 |
0.0000 |
0.0000 |
| C2 |
-0.2542 |
0.7187 |
-0.9727 |
|
-0.9727 |
0.7415 |
-0.1773 |
| C3 |
0.2542 |
-0.7187 |
-0.9727 |
|
-0.9727 |
-0.7415 |
0.1773 |
| O4 |
0.0000 |
1.1417 |
0.3833 |
|
0.3833 |
1.1354 |
0.1200 |
| O5 |
0.0000 |
-1.1417 |
0.3833 |
|
0.3833 |
-1.1354 |
-0.1200 |
| H6 |
0.8897 |
0.0279 |
1.8490 |
|
1.8490 |
-0.0658 |
0.8877 |
| H7 |
-0.8897 |
-0.0279 |
1.8490 |
|
1.8490 |
0.0658 |
-0.8877 |
| H8 |
-1.3140 |
0.7728 |
-1.1793 |
|
-1.1793 |
0.9066 |
-1.2255 |
| H9 |
1.3140 |
-0.7728 |
-1.1793 |
|
-1.1793 |
-0.9066 |
1.2255 |
| H10 |
-0.2833 |
-1.3783 |
-1.6317 |
|
-1.6317 |
-1.3409 |
-0.4266 |
| H11 |
0.2833 |
1.3783 |
-1.6317 |
|
-1.6317 |
1.3409 |
0.4266 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
O5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
| 2.3440 |
2.3440 |
1.4298 |
1.4298 |
1.0763 |
1.0763 |
2.8628 |
2.8628 |
3.2015 |
3.2015 |
| C2 |
2.3440 |
|
1.5247 |
1.4430 |
2.3162 |
3.1221 |
2.9871 |
1.0811 |
2.1741 |
2.1984 |
1.0763 |
| C3 |
2.3440 |
1.5247 |
| 2.3162 |
1.4430 |
2.9871 |
3.1221 |
2.1741 |
1.0811 |
1.0763 |
2.1984 |
| O4 |
1.4298 |
1.4430 |
2.3162 |
| 2.2835 |
2.0446 |
2.0755 |
2.0747 |
2.7989 |
3.2390 |
2.0486 |
| O5 |
1.4298 |
2.3162 |
1.4430 |
2.2835 |
| 2.0755 |
2.0446 |
2.7989 |
2.0747 |
2.0486 |
3.2390 |
| H6 |
1.0763 |
3.1221 |
2.9871 |
2.0446 |
2.0755 |
| 1.7803 |
3.8186 |
3.1609 |
3.9330 |
3.7824 |
| H7 |
1.0763 |
2.9871 |
3.1221 |
2.0755 |
2.0446 |
1.7803 |
| 3.1609 |
3.8186 |
3.7824 |
3.9330 |
| H8 |
2.8628 |
1.0811 |
2.1741 |
2.0747 |
2.7989 |
3.8186 |
3.1609 |
| 3.0488 |
2.4278 |
1.7672 |
| H9 |
2.8628 |
2.1741 |
1.0811 |
2.7989 |
2.0747 |
3.1609 |
3.8186 |
3.0488 |
| 1.7672 |
2.4278 |
| H10 |
3.2015 |
2.1984 |
1.0763 |
3.2390 |
2.0486 |
3.9330 |
3.7824 |
2.4278 |
1.7672 |
| 2.8142 |
| H11 |
3.2015 |
1.0763 |
2.1984 |
2.0486 |
3.2390 |
3.7824 |
3.9330 |
1.7672 |
2.4278 |
2.8142 |
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Maximum atom distance is 3.9330Å
between atoms H6 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O4 |
C2 |
109.361 |
|
C1 |
O5 |
C3 |
109.361 |
|
C2 |
C3 |
O5 |
102.570 |
|
C3 |
C2 |
O4 |
102.570 |
|
O4 |
C1 |
O5 |
105.985 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C3 |
H9 |
111.964 |
|
C2 |
C3 |
H10 |
114.280 |
|
C3 |
C2 |
H8 |
111.964 |
|
C3 |
C2 |
H11 |
114.280 |
|
O4 |
C1 |
H6 |
108.523 |
|
O4 |
C1 |
H7 |
111.042 |
|
O4 |
C2 |
H8 |
109.733 |
|
O4 |
C2 |
H11 |
107.926 |
|
O5 |
C1 |
H6 |
111.042 |
|
O5 |
C1 |
H7 |
108.523 |
|
O5 |
C3 |
H9 |
109.733 |
|
O5 |
C3 |
H10 |
107.926 |
|
H6 |
C1 |
H7 |
111.590 |
|
H8 |
C2 |
H11 |
109.996 |
|
H9 |
C3 |
H10 |
109.996 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.