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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for C4H10O2 (1,1-Dimethoxyethane)
1A' CS
1910171554
InChI=1S/C4H10O2/c1-4(5-2)6-3/h4H,1-3H3 INChIKey=SPEUIVXLLWOEMJ-UHFFFAOYSA-N
PBEPBE/6-311G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
-0.4753 |
-0.5071 |
1.1160 |
|
0.3744 |
-1.1672 |
-0.4753 |
| O2 |
-0.4753 |
-0.5071 |
-1.1160 |
|
0.6329 |
1.0498 |
-0.4753 |
| C3 |
-0.4753 |
0.2801 |
2.2937 |
|
-0.5438 |
-2.2459 |
-0.4753 |
| C4 |
-0.4753 |
0.2801 |
-2.2937 |
|
-0.0125 |
2.3107 |
-0.4753 |
| C5 |
0.1062 |
0.1401 |
0.0000 |
|
-0.1392 |
0.0162 |
0.1062 |
| C6 |
1.6269 |
-0.0058 |
0.0000 |
|
0.0058 |
-0.0007 |
1.6269 |
| H7 |
0.5445 |
0.4852 |
2.6740 |
|
-0.7917 |
-2.5998 |
0.5445 |
| H8 |
0.5445 |
0.4852 |
-2.6740 |
|
-0.1723 |
2.7122 |
0.5445 |
| H9 |
-1.0193 |
-0.2959 |
3.0539 |
|
-0.0597 |
-3.0676 |
-1.0193 |
| H10 |
-1.0193 |
-0.2959 |
-3.0539 |
|
0.6476 |
2.9991 |
-1.0193 |
| H11 |
-0.9930 |
1.2481 |
2.1395 |
|
-1.4875 |
-1.9806 |
-0.9930 |
| H12 |
-0.9930 |
1.2481 |
-2.1395 |
|
-0.9919 |
2.2697 |
-0.9930 |
| H13 |
-0.1887 |
1.2181 |
0.0000 |
|
-1.2099 |
0.1411 |
-0.1887 |
| H14 |
1.8788 |
-1.0761 |
0.0000 |
|
1.0689 |
-0.1246 |
1.8788 |
| H15 |
2.0771 |
0.4651 |
-0.8879 |
|
-0.3591 |
0.9358 |
2.0771 |
| H16 |
2.0771 |
0.4651 |
0.8879 |
|
-0.5648 |
-0.8281 |
2.0771 |
Atom - Atom Distances (Å)
| |
O1 |
O2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| O1 |
| 2.2320 |
1.4166 |
3.4994 |
1.4151 |
2.4322 |
2.1100 |
4.0483 |
2.0238 |
4.2105 |
2.0968 |
3.7346 |
2.0746 |
2.6666 |
3.3875 |
2.7408 |
| O2 |
2.2320 |
| 3.4994 |
1.4166 |
1.4151 |
2.4322 |
4.0483 |
2.1100 |
4.2105 |
2.0238 |
3.7346 |
2.0968 |
2.0746 |
2.6666 |
2.7408 |
3.3875 |
| C3 |
1.4166 |
3.4994 |
| 4.5875 |
2.3704 |
3.1244 |
1.1075 |
5.0754 |
1.0980 |
5.4060 |
1.1086 |
4.5671 |
2.4946 |
3.5555 |
4.0831 |
2.9198 |
| C4 |
3.4994 |
1.4166 |
4.5875 |
| 2.3704 |
3.1244 |
5.0754 |
1.1075 |
5.4060 |
1.0980 |
4.5671 |
1.1086 |
2.4946 |
3.5555 |
2.9198 |
4.0831 |
| C5 |
1.4151 |
1.4151 |
2.3704 |
2.3704 |
|
1.5277 |
2.7316 |
2.7316 |
3.2838 |
3.2838 |
2.6483 |
2.6483 |
1.1175 |
2.1497 |
2.1860 |
2.1860 |
| C6 |
2.4322 |
2.4322 |
3.1244 |
3.1244 |
1.5277 |
| 2.9262 |
2.9262 |
4.0512 |
4.0512 |
3.6075 |
3.6075 |
2.1896 |
1.0995 |
1.1013 |
1.1013 |
| H7 |
2.1100 |
4.0483 |
1.1075 |
5.0754 |
2.7316 |
2.9262 |
| 5.3480 |
1.7889 |
5.9887 |
1.7977 |
5.1103 |
2.8679 |
3.3717 |
3.8777 |
2.3536 |
| H8 |
4.0483 |
2.1100 |
5.0754 |
1.1075 |
2.7316 |
2.9262 |
5.3480 |
| 5.9887 |
1.7889 |
5.1103 |
1.7977 |
2.8679 |
3.3717 |
2.3536 |
3.8777 |
| H9 |
2.0238 |
4.2105 |
1.0980 |
5.4060 |
3.2838 |
4.0512 |
1.7889 |
5.9887 |
| 6.1078 |
1.7947 |
5.4181 |
3.5083 |
4.2818 |
5.0700 |
3.8546 |
| H10 |
4.2105 |
2.0238 |
5.4060 |
1.0980 |
3.2838 |
4.0512 |
5.9887 |
1.7889 |
6.1078 |
| 5.4181 |
1.7947 |
3.5083 |
4.2818 |
3.8546 |
5.0700 |
| H11 |
2.0968 |
3.7346 |
1.1086 |
4.5671 |
2.6483 |
3.6075 |
1.7977 |
5.1103 |
1.7947 |
5.4181 |
| 4.2790 |
2.2859 |
4.2693 |
4.3822 |
3.4067 |
| H12 |
3.7346 |
2.0968 |
4.5671 |
1.1086 |
2.6483 |
3.6075 |
5.1103 |
1.7977 |
5.4181 |
1.7947 |
4.2790 |
| 2.2859 |
4.2693 |
3.4067 |
4.3822 |
| H13 |
2.0746 |
2.0746 |
2.4946 |
2.4946 |
1.1175 |
2.1896 |
2.8679 |
2.8679 |
3.5083 |
3.5083 |
2.2859 |
2.2859 |
| 3.0883 |
2.5474 |
2.5474 |
| H14 |
2.6666 |
2.6666 |
3.5555 |
3.5555 |
2.1497 |
1.0995 |
3.3717 |
3.3717 |
4.2818 |
4.2818 |
4.2693 |
4.2693 |
3.0883 |
| 1.7897 |
1.7897 |
| H15 |
3.3875 |
2.7408 |
4.0831 |
2.9198 |
2.1860 |
1.1013 |
3.8777 |
2.3536 |
5.0700 |
3.8546 |
4.3822 |
3.4067 |
2.5474 |
1.7897 |
| 1.7758 |
| H16 |
2.7408 |
3.3875 |
2.9198 |
4.0831 |
2.1860 |
1.1013 |
2.3536 |
3.8777 |
3.8546 |
5.0700 |
3.4067 |
4.3822 |
2.5474 |
1.7897 |
1.7758 |
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Maximum atom distance is 6.1078Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C5 |
O2 |
104.120 |
|
O1 |
C5 |
C6 |
111.426 |
|
O2 |
C5 |
C6 |
111.426 |
|
C3 |
O1 |
C5 |
113.673 |
|
C4 |
O2 |
C5 |
113.673 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C3 |
H7 |
112.854 |
|
O1 |
C3 |
H9 |
106.504 |
|
O1 |
C3 |
H11 |
111.690 |
|
O1 |
C5 |
H13 |
109.437 |
|
O2 |
C4 |
H8 |
112.854 |
|
O2 |
C4 |
H10 |
106.504 |
|
O2 |
C4 |
H12 |
111.690 |
|
O2 |
C5 |
H13 |
109.437 |
|
C5 |
C6 |
H14 |
108.727 |
|
C5 |
C6 |
H15 |
111.475 |
|
C5 |
C6 |
H16 |
111.475 |
|
C6 |
C5 |
H13 |
110.781 |
|
H7 |
C3 |
H9 |
108.403 |
|
H7 |
C3 |
H11 |
108.424 |
|
H8 |
C4 |
H10 |
108.403 |
|
H8 |
C4 |
H12 |
108.424 |
|
H9 |
C3 |
H11 |
108.844 |
|
H10 |
C4 |
H12 |
108.844 |
|
H14 |
C6 |
H15 |
108.820 |
|
H14 |
C6 |
H16 |
108.820 |
|
H15 |
C6 |
H16 |
107.458 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.