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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 (1,3-Dioxane)
1A' CS
1910171554
InChI=1S/C4H8O2/c1-2-5-4-6-3-1/h1-4H2 INChIKey=VDFVNEFVBPFDSB-UHFFFAOYSA-N
B1B95/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.6207 |
-1.1911 |
0.0000 |
|
-1.1911 |
-0.6206 |
0.0109 |
| O2 |
0.0159 |
-0.7600 |
1.1643 |
|
-0.7600 |
0.0363 |
1.1639 |
| O3 |
0.0159 |
-0.7600 |
-1.1643 |
|
-0.7600 |
-0.0045 |
-1.1644 |
| C4 |
0.0159 |
0.6530 |
1.2318 |
|
0.6530 |
0.0376 |
1.2313 |
| C5 |
0.0159 |
0.6530 |
-1.2318 |
|
0.6530 |
-0.0057 |
-1.2318 |
| C6 |
0.6906 |
1.2363 |
0.0000 |
|
1.2363 |
0.6905 |
-0.0121 |
| H7 |
-0.5903 |
-2.2794 |
0.0000 |
|
-2.2793 |
-0.5903 |
0.0104 |
| H8 |
-1.6681 |
-0.8340 |
0.0000 |
|
-0.8339 |
-1.6679 |
0.0293 |
| H9 |
0.5331 |
0.9228 |
2.1535 |
|
0.9228 |
0.5709 |
2.1438 |
| H10 |
-1.0219 |
1.0187 |
1.2998 |
|
1.0188 |
-0.9989 |
1.3176 |
| H11 |
0.5331 |
0.9228 |
-2.1535 |
|
0.9228 |
0.4953 |
-2.1625 |
| H12 |
-1.0219 |
1.0187 |
-1.2998 |
|
1.0188 |
-1.0445 |
-1.2817 |
| H13 |
1.7467 |
0.9548 |
0.0000 |
|
0.9548 |
1.7464 |
-0.0307 |
| H14 |
0.6237 |
2.3285 |
0.0000 |
|
2.3285 |
0.6236 |
-0.0109 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
O3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.3953 |
1.3953 |
2.3072 |
2.3072 |
2.7589 |
1.0887 |
1.1066 |
3.2307 |
2.5950 |
3.2307 |
2.5950 |
3.1952 |
3.7331 |
| O2 |
1.3953 |
| 2.3286 |
1.4146 |
2.7817 |
2.4075 |
2.0079 |
2.0487 |
2.0194 |
2.0638 |
3.7560 |
3.2114 |
2.7003 |
3.3562 |
| O3 |
1.3953 |
2.3286 |
| 2.7817 |
1.4146 |
2.4075 |
2.0079 |
2.0487 |
3.7560 |
3.2114 |
2.0194 |
2.0638 |
2.7003 |
3.3562 |
| C4 |
2.3072 |
1.4146 |
2.7817 |
| 2.4635 |
1.5207 |
3.2378 |
2.5621 |
1.0908 |
1.1025 |
3.4351 |
2.7604 |
2.1456 |
2.1666 |
| C5 |
2.3072 |
2.7817 |
1.4146 |
2.4635 |
|
1.5207 |
3.2378 |
2.5621 |
3.4351 |
2.7604 |
1.0908 |
1.1025 |
2.1456 |
2.1666 |
| C6 |
2.7589 |
2.4075 |
2.4075 |
1.5207 |
1.5207 |
| 3.7417 |
3.1384 |
2.1819 |
2.1609 |
2.1819 |
2.1609 |
1.0930 |
1.0943 |
| H7 |
1.0887 |
2.0079 |
2.0079 |
3.2378 |
3.2378 |
3.7417 |
| 1.8030 |
4.0191 |
3.5712 |
4.0191 |
3.5712 |
3.9901 |
4.7651 |
| H8 |
1.1066 |
2.0487 |
2.0487 |
2.5621 |
2.5621 |
3.1384 |
1.8030 |
| 3.5453 |
2.3536 |
3.5453 |
2.3536 |
3.8549 |
3.9056 |
| H9 |
3.2307 |
2.0194 |
3.7560 |
1.0908 |
3.4351 |
2.1819 |
4.0191 |
3.5453 |
| 1.7765 |
4.3070 |
3.7885 |
2.4721 |
2.5733 |
| H10 |
2.5950 |
2.0638 |
3.2114 |
1.1025 |
2.7604 |
2.1609 |
3.5712 |
2.3536 |
1.7765 |
| 3.7885 |
2.5996 |
3.0592 |
2.4725 |
| H11 |
3.2307 |
3.7560 |
2.0194 |
3.4351 |
1.0908 |
2.1819 |
4.0191 |
3.5453 |
4.3070 |
3.7885 |
| 1.7765 |
2.4721 |
2.5733 |
| H12 |
2.5950 |
3.2114 |
2.0638 |
2.7604 |
1.1025 |
2.1609 |
3.5712 |
2.3536 |
3.7885 |
2.5996 |
1.7765 |
| 3.0592 |
2.4725 |
| H13 |
3.1952 |
2.7003 |
2.7003 |
2.1456 |
2.1456 |
1.0930 |
3.9901 |
3.8549 |
2.4721 |
3.0592 |
2.4721 |
3.0592 |
| 1.7743 |
| H14 |
3.7331 |
3.3562 |
3.3562 |
2.1666 |
2.1666 |
1.0943 |
4.7651 |
3.9056 |
2.5733 |
2.4725 |
2.5733 |
2.4725 |
1.7743 |
|
Maximum atom distance is 4.7651Å
between atoms H7 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O2 |
C4 |
110.389 |
|
C1 |
O3 |
C5 |
110.389 |
|
O2 |
C1 |
O3 |
113.124 |
|
O2 |
C4 |
C6 |
110.154 |
|
O3 |
C5 |
C6 |
110.154 |
|
C4 |
C6 |
C5 |
108.187 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
H7 |
107.224 |
|
O2 |
C1 |
H8 |
109.400 |
|
O2 |
C4 |
H9 |
106.700 |
|
O2 |
C4 |
H10 |
109.530 |
|
O3 |
C1 |
H7 |
107.224 |
|
O3 |
C1 |
H8 |
109.400 |
|
O3 |
C5 |
H11 |
106.700 |
|
O3 |
C5 |
H12 |
109.530 |
|
C4 |
C6 |
H13 |
109.260 |
|
C4 |
C6 |
H14 |
110.840 |
|
C5 |
C6 |
H13 |
109.260 |
|
C5 |
C6 |
H14 |
110.840 |
|
C6 |
C4 |
H9 |
112.285 |
|
C6 |
C4 |
H10 |
109.898 |
|
C6 |
C5 |
H11 |
112.285 |
|
C6 |
C5 |
H12 |
109.898 |
|
H7 |
C1 |
H8 |
110.427 |
|
H9 |
C4 |
H10 |
108.185 |
|
H11 |
C5 |
H12 |
108.185 |
|
H13 |
C6 |
H14 |
108.428 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.