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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 C4H8O2 (1,3-Dioxolane, 2-methyl-)
1A C1
1910171554
InChI=1S/C4H8O2/c1-4-5-2-3-6-4/h4H,2-3H2,1H3 INChIKey=HTWIZMNMTWYQRN-UHFFFAOYSA-N
HF/CEP-31G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-2.0892 |
0.0107 |
-0.1821 |
|
2.0902 |
-0.0031 |
-0.1702 |
| H2 |
-2.6277 |
-0.9016 |
0.0759 |
|
2.6261 |
0.9014 |
0.1189 |
| H3 |
-2.6243 |
0.8676 |
0.2273 |
|
2.6240 |
-0.8717 |
0.2158 |
| H4 |
-2.0361 |
0.1048 |
-1.2663 |
|
2.0435 |
-0.0639 |
-1.2571 |
| C5 |
-0.6820 |
-0.0388 |
0.3929 |
|
0.6797 |
0.0273 |
0.3979 |
| H6 |
-0.7026 |
-0.1399 |
1.4845 |
|
0.6939 |
0.0948 |
1.4921 |
| O7 |
0.0364 |
1.1267 |
0.0598 |
|
-0.0354 |
-1.1281 |
0.0249 |
| O8 |
0.0423 |
-1.1053 |
-0.1537 |
|
-0.0426 |
1.1094 |
-0.1199 |
| C9 |
1.3986 |
-0.7644 |
0.0175 |
|
-1.3996 |
0.7622 |
0.0329 |
| H10 |
1.9902 |
-1.2823 |
-0.7313 |
|
-1.9874 |
1.3022 |
-0.7031 |
| H11 |
1.7413 |
-1.0586 |
1.0126 |
|
-1.7483 |
1.0253 |
1.0346 |
| C12 |
1.3911 |
0.7735 |
-0.1465 |
|
-1.3894 |
-0.7700 |
-0.1783 |
| H13 |
1.6844 |
1.0829 |
-1.1487 |
|
-1.6765 |
-1.0486 |
-1.1912 |
| H14 |
2.0286 |
1.2744 |
0.5821 |
|
-2.0305 |
-1.2936 |
0.5308 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
H4 |
C5 |
H6 |
O7 |
O8 |
C9 |
H10 |
H11 |
C12 |
H13 |
H14 |
| C1 |
|
1.0904 |
1.0901 |
1.0896 |
1.5209 |
2.1732 |
2.4128 |
2.4061 |
3.5785 |
4.3145 |
4.1525 |
3.5631 |
4.0402 |
4.3746 |
| H2 |
1.0904 |
| 1.7757 |
1.7789 |
2.1519 |
2.5040 |
3.3484 |
2.6875 |
4.0291 |
4.7033 |
4.4710 |
4.3596 |
4.9022 |
5.1645 |
| H3 |
1.0901 |
1.7757 |
| 1.7773 |
2.1498 |
2.5077 |
2.6785 |
3.3389 |
4.3465 |
5.1803 |
4.8359 |
4.0339 |
4.5283 |
4.6842 |
| H4 |
1.0896 |
1.7789 |
1.7773 |
| 2.1464 |
3.0667 |
2.6642 |
2.6498 |
3.7684 |
4.2920 |
4.5624 |
3.6670 |
3.8487 |
4.6159 |
| C5 |
1.5209 |
2.1519 |
2.1498 |
2.1464 |
|
1.0965 |
1.4090 |
1.4002 |
2.2353 |
3.1545 |
2.7012 |
2.2910 |
3.0388 |
3.0179 |
| H6 |
2.1732 |
2.5040 |
2.5077 |
3.0667 |
1.0965 |
| 2.0445 |
2.0422 |
2.6377 |
3.6696 |
2.6532 |
2.8068 |
3.7585 |
3.2053 |
| O7 |
2.4128 |
3.3484 |
2.6785 |
2.6642 |
1.4090 |
2.0445 |
| 2.2422 |
2.3311 |
3.2010 |
2.9309 |
1.4152 |
2.0441 |
2.0649 |
| O8 |
2.4061 |
2.6875 |
3.3389 |
2.6498 |
1.4002 |
2.0422 |
2.2422 |
|
1.4090 |
2.0395 |
2.0614 |
2.3128 |
2.9111 |
3.1859 |
| C9 |
3.5785 |
4.0291 |
4.3465 |
3.7684 |
2.2353 |
2.6377 |
2.3311 |
1.4090 |
|
1.0858 |
1.0928 |
1.5467 |
2.2032 |
2.2073 |
| H10 |
4.3145 |
4.7033 |
5.1803 |
4.2920 |
3.1545 |
3.6696 |
3.2010 |
2.0395 |
1.0858 |
| 1.7758 |
2.2197 |
2.4210 |
2.8745 |
| H11 |
4.1525 |
4.4710 |
4.8359 |
4.5624 |
2.7012 |
2.6532 |
2.9309 |
2.0614 |
1.0928 |
1.7758 |
| 2.1961 |
3.0431 |
2.3897 |
| C12 |
3.5631 |
4.3596 |
4.0339 |
3.6670 |
2.2910 |
2.8068 |
1.4152 |
2.3128 |
1.5467 |
2.2197 |
2.1961 |
|
1.0891 |
1.0900 |
| H13 |
4.0402 |
4.9022 |
4.5283 |
3.8487 |
3.0388 |
3.7585 |
2.0441 |
2.9111 |
2.2032 |
2.4210 |
3.0431 |
1.0891 |
| 1.7751 |
| H14 |
4.3746 |
5.1645 |
4.6842 |
4.6159 |
3.0179 |
3.2053 |
2.0649 |
3.1859 |
2.2073 |
2.8745 |
2.3897 |
1.0900 |
1.7751 |
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Maximum atom distance is 5.1803Å
between atoms H3 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
O7 |
110.818 |
|
C1 |
C5 |
O8 |
110.840 |
|
C5 |
O7 |
C12 |
108.425 |
|
C5 |
O8 |
C9 |
105.441 |
|
O7 |
C5 |
O8 |
105.904 |
|
O7 |
C12 |
C9 |
103.732 |
|
O8 |
C9 |
C12 |
102.882 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
H6 |
111.223 |
|
H2 |
C1 |
H3 |
109.048 |
|
H2 |
C1 |
H4 |
109.379 |
|
H2 |
C1 |
C5 |
109.889 |
|
H3 |
C1 |
H4 |
109.257 |
|
H3 |
C1 |
C5 |
109.743 |
|
H4 |
C1 |
C5 |
109.508 |
|
H6 |
C5 |
O7 |
108.735 |
|
H6 |
C5 |
O8 |
109.155 |
|
O7 |
C12 |
H13 |
108.729 |
|
O7 |
C12 |
H14 |
110.347 |
|
O8 |
C9 |
H10 |
108.984 |
|
O8 |
C9 |
H11 |
110.328 |
|
C9 |
C12 |
H13 |
112.257 |
|
C9 |
C12 |
H14 |
112.529 |
|
H10 |
C9 |
H11 |
109.199 |
|
H10 |
C9 |
C12 |
113.809 |
|
H11 |
C9 |
C12 |
111.458 |
|
H13 |
C12 |
H14 |
109.091 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.