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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
B3LYP/CEP-31G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-2.1136 |
0.0104 |
-0.1639 |
|
2.1127 |
0.0129 |
0.1748 |
| H2 |
-2.6563 |
-0.9071 |
0.1194 |
|
2.6557 |
-0.9132 |
-0.0783 |
| H3 |
-2.6456 |
0.8840 |
0.2481 |
|
2.6480 |
0.8733 |
-0.2600 |
| H4 |
-2.0774 |
0.0912 |
-1.2626 |
|
2.0707 |
0.1261 |
1.2704 |
| C5 |
-0.6891 |
-0.0345 |
0.3894 |
|
0.6911 |
-0.0467 |
-0.3846 |
| H6 |
-0.6827 |
-0.1259 |
1.4999 |
|
0.6905 |
-0.1709 |
-1.4919 |
| O7 |
0.0319 |
1.1522 |
0.0196 |
|
-0.0303 |
1.1512 |
-0.0538 |
| O8 |
0.0350 |
-1.1271 |
-0.1738 |
|
-0.0374 |
-1.1214 |
0.2069 |
| C9 |
1.4123 |
-0.7764 |
0.0244 |
|
-1.4132 |
-0.7752 |
-0.0090 |
| H10 |
2.0161 |
-1.2989 |
-0.7325 |
|
-2.0216 |
-1.2744 |
0.7598 |
| H11 |
1.7480 |
-1.0810 |
1.0358 |
|
-1.7438 |
-1.1091 |
-1.0127 |
| C12 |
1.4161 |
0.7785 |
-0.1268 |
|
-1.4158 |
0.7835 |
0.0962 |
| H13 |
1.7599 |
1.1057 |
-1.1234 |
|
-1.7644 |
1.1403 |
1.0808 |
| H14 |
2.0332 |
1.2692 |
0.6486 |
|
-2.0281 |
1.2518 |
-0.6966 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
H4 |
C5 |
H6 |
O7 |
O8 |
C9 |
H10 |
H11 |
C12 |
H13 |
H14 |
| C1 |
|
1.1030 |
1.1027 |
1.1022 |
1.5289 |
2.1987 |
2.4373 |
2.4312 |
3.6176 |
4.3694 |
4.1883 |
3.6125 |
4.1381 |
4.4092 |
| H2 |
1.1030 |
| 1.7957 |
1.8004 |
2.1690 |
2.5320 |
3.3878 |
2.7162 |
4.0718 |
4.7655 |
4.5020 |
4.4144 |
5.0098 |
5.1969 |
| H3 |
1.1027 |
1.7957 |
| 1.7982 |
2.1660 |
2.5376 |
2.7006 |
3.3776 |
4.3902 |
5.2400 |
4.8769 |
4.0803 |
4.6193 |
4.7117 |
| H4 |
1.1022 |
1.8004 |
1.7982 |
| 2.1615 |
3.1021 |
2.6868 |
2.6705 |
3.8193 |
4.3554 |
4.6140 |
3.7372 |
3.9715 |
4.6837 |
| C5 |
1.5289 |
2.1690 |
2.1660 |
2.1615 |
|
1.1142 |
1.4369 |
1.4267 |
2.2582 |
3.1898 |
2.7298 |
2.3150 |
3.0961 |
3.0294 |
| H6 |
2.1987 |
2.5320 |
2.5376 |
3.1021 |
1.1142 |
| 2.0822 |
2.0783 |
2.6438 |
3.6936 |
2.6525 |
2.8052 |
3.7900 |
3.1698 |
| O7 |
2.4373 |
3.3878 |
2.7006 |
2.6868 |
1.4369 |
2.0822 |
| 2.2875 |
2.3717 |
3.2419 |
2.9941 |
1.4412 |
2.0723 |
2.1011 |
| O8 |
2.4312 |
2.7162 |
3.3776 |
2.6705 |
1.4267 |
2.0783 |
2.2875 |
|
1.4350 |
2.0654 |
2.0975 |
2.3539 |
2.9769 |
3.2267 |
| C9 |
3.6176 |
4.0718 |
4.3902 |
3.8193 |
2.2582 |
2.6438 |
2.3717 |
1.4350 |
|
1.1001 |
1.1083 |
1.5623 |
2.2317 |
2.2270 |
| H10 |
4.3694 |
4.7655 |
5.2400 |
4.3554 |
3.1898 |
3.6936 |
3.2419 |
2.0654 |
1.1001 |
| 1.8017 |
2.2455 |
2.4495 |
2.9159 |
| H11 |
4.1883 |
4.5020 |
4.8769 |
4.6140 |
2.7298 |
2.6525 |
2.9941 |
2.0975 |
1.1083 |
1.8017 |
| 2.2180 |
3.0730 |
2.3988 |
| C12 |
3.6125 |
4.4144 |
4.0803 |
3.7372 |
2.3150 |
2.8052 |
1.4412 |
2.3539 |
1.5623 |
2.2455 |
2.2180 |
|
1.1038 |
1.1058 |
| H13 |
4.1381 |
5.0098 |
4.6193 |
3.9715 |
3.0961 |
3.7900 |
2.0723 |
2.9769 |
2.2317 |
2.4495 |
3.0730 |
1.1038 |
| 1.8004 |
| H14 |
4.4092 |
5.1969 |
4.7117 |
4.6837 |
3.0294 |
3.1698 |
2.1011 |
3.2267 |
2.2270 |
2.9159 |
2.3988 |
1.1058 |
1.8004 |
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Maximum atom distance is 5.2400Å
between atoms H3 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
O7 |
110.493 |
|
C1 |
C5 |
O8 |
110.639 |
|
C5 |
O7 |
C12 |
107.092 |
|
C5 |
O8 |
C9 |
104.207 |
|
O7 |
C5 |
O8 |
106.033 |
|
O7 |
C12 |
C9 |
104.235 |
|
O8 |
C9 |
C12 |
103.427 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
H6 |
111.616 |
|
H2 |
C1 |
H3 |
109.003 |
|
H2 |
C1 |
H4 |
109.459 |
|
H2 |
C1 |
C5 |
109.942 |
|
H3 |
C1 |
H4 |
109.288 |
|
H3 |
C1 |
C5 |
109.726 |
|
H4 |
C1 |
C5 |
109.406 |
|
H6 |
C5 |
O7 |
108.749 |
|
H6 |
C5 |
O8 |
109.134 |
|
O7 |
C12 |
H13 |
108.299 |
|
O7 |
C12 |
H14 |
110.469 |
|
O8 |
C9 |
H10 |
108.399 |
|
O8 |
C9 |
H11 |
110.462 |
|
C9 |
C12 |
H13 |
112.527 |
|
C9 |
C12 |
H14 |
112.033 |
|
H10 |
C9 |
H11 |
109.338 |
|
H10 |
C9 |
C12 |
113.875 |
|
H11 |
C9 |
C12 |
111.166 |
|
H13 |
C12 |
H14 |
109.135 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.