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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
BLYP/6-311G**
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.1813 |
-0.0896 |
0.1637 |
|
0.0863 |
1.1814 |
0.1650 |
| C2 |
-1.0474 |
-0.6727 |
-0.0392 |
|
0.6739 |
-1.0470 |
-0.0290 |
| C3 |
-0.8582 |
0.8598 |
0.1427 |
|
-0.8613 |
-0.8587 |
0.1296 |
| O4 |
0.3059 |
-1.1986 |
-0.0904 |
|
1.1997 |
0.3066 |
-0.0722 |
| O5 |
0.5050 |
1.0825 |
-0.2786 |
|
-1.0785 |
0.5044 |
-0.2950 |
| H6 |
1.4103 |
-0.0237 |
1.2497 |
|
0.0038 |
1.4102 |
1.2500 |
| H7 |
2.1009 |
-0.2106 |
-0.4230 |
|
0.2157 |
2.1011 |
-0.4197 |
| H8 |
-1.5495 |
-0.9262 |
-0.9844 |
|
0.9420 |
-1.5489 |
-0.9703 |
| H9 |
-0.9890 |
1.1573 |
1.1996 |
|
-1.1748 |
-0.9898 |
1.1819 |
| H10 |
-1.5113 |
1.4706 |
-0.4913 |
|
-1.4620 |
-1.5122 |
-0.5136 |
| H11 |
-1.6030 |
-1.1238 |
0.7986 |
|
1.1125 |
-1.6024 |
0.8155 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
O5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
| 2.3127 |
2.2498 |
1.4356 |
1.4237 |
1.1119 |
1.0975 |
3.0783 |
2.7090 |
3.1802 |
3.0373 |
| C2 |
2.3127 |
|
1.5548 |
1.4528 |
2.3555 |
2.8501 |
3.2051 |
1.0999 |
2.2107 |
2.2390 |
1.1018 |
| C3 |
2.2498 |
1.5548 |
| 2.3762 |
1.4441 |
2.6743 |
3.1972 |
2.2222 |
1.1058 |
1.0962 |
2.2180 |
| O4 |
1.4356 |
1.4528 |
2.3762 |
| 2.2976 |
2.0967 |
2.0758 |
2.0775 |
2.9818 |
3.2539 |
2.1071 |
| O5 |
1.4237 |
2.3555 |
1.4441 |
2.2976 |
| 2.0926 |
2.0591 |
2.9588 |
2.1031 |
2.0643 |
3.2360 |
| H6 |
1.1119 |
2.8501 |
2.6743 |
2.0967 |
2.0926 |
| 1.8193 |
3.8166 |
2.6747 |
3.7148 |
3.2394 |
| H7 |
1.0975 |
3.2051 |
3.1972 |
2.0758 |
2.0591 |
1.8193 |
| 3.7620 |
3.7486 |
3.9849 |
4.0057 |
| H8 |
3.0783 |
1.0999 |
2.2222 |
2.0775 |
2.9588 |
3.8166 |
3.7620 |
| 3.0701 |
2.4473 |
1.7947 |
| H9 |
2.7090 |
2.2107 |
1.1058 |
2.9818 |
2.1031 |
2.6747 |
3.7486 |
3.0701 |
| 1.7973 |
2.3960 |
| H10 |
3.1802 |
2.2390 |
1.0962 |
3.2539 |
2.0643 |
3.7148 |
3.9849 |
2.4473 |
1.7973 |
| 2.8987 |
| H11 |
3.0373 |
1.1018 |
2.2180 |
2.1071 |
3.2360 |
3.2394 |
4.0057 |
1.7947 |
2.3960 |
2.8987 |
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Maximum atom distance is 4.0057Å
between atoms H7 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O4 |
C2 |
106.388 |
|
C1 |
O5 |
C3 |
103.345 |
|
C2 |
C3 |
O5 |
103.462 |
|
C3 |
C2 |
O4 |
104.334 |
|
O4 |
C1 |
O5 |
106.940 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C3 |
H9 |
111.259 |
|
C2 |
C3 |
H10 |
114.143 |
|
C3 |
C2 |
H8 |
112.536 |
|
C3 |
C2 |
H11 |
112.080 |
|
O4 |
C1 |
H6 |
110.132 |
|
O4 |
C1 |
H7 |
109.340 |
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O4 |
C2 |
H8 |
108.148 |
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O4 |
C2 |
H11 |
110.385 |
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O5 |
C1 |
H6 |
110.637 |
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O5 |
C1 |
H7 |
108.831 |
|
O5 |
C3 |
H9 |
110.429 |
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O5 |
C3 |
H10 |
107.926 |
|
H6 |
C1 |
H7 |
110.865 |
|
H8 |
C2 |
H11 |
109.202 |
|
H9 |
C3 |
H10 |
109.415 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.