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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 (Ethane, 1,2-dimethoxy-)
1Ag C2H
1910171554
InChI=1S/C4H10O2/c1-5-3-4-6-2/h3-4H2,1-2H3 INChIKey=XTHFKEDIFFGKHM-UHFFFAOYSA-N
B1B95/6-31G*
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
0.4291 |
1.7311 |
0.0000 |
|
1.7444 |
0.3711 |
0.0000 |
| O2 |
-0.4291 |
-1.7311 |
0.0000 |
|
-1.7444 |
-0.3711 |
0.0000 |
| C3 |
0.2701 |
-2.9437 |
0.0000 |
|
-2.9330 |
0.3681 |
0.0000 |
| C4 |
-0.2701 |
2.9437 |
0.0000 |
|
2.9330 |
-0.3681 |
0.0000 |
| C5 |
-0.4291 |
0.6227 |
0.0000 |
|
0.6080 |
-0.4496 |
0.0000 |
| C6 |
0.4291 |
-0.6227 |
0.0000 |
|
-0.6080 |
0.4496 |
0.0000 |
| H7 |
0.4683 |
3.7461 |
0.0000 |
|
3.7597 |
0.3431 |
0.0000 |
| H8 |
-0.4683 |
-3.7461 |
0.0000 |
|
-3.7597 |
-0.3431 |
0.0000 |
| H9 |
0.9069 |
-3.0455 |
0.8905 |
|
-3.0136 |
1.0080 |
0.8905 |
| H10 |
0.9069 |
-3.0455 |
-0.8905 |
|
-3.0136 |
1.0080 |
-0.8905 |
| H11 |
-0.9069 |
3.0455 |
0.8905 |
|
3.0136 |
-1.0080 |
0.8905 |
| H12 |
-0.9069 |
3.0455 |
-0.8905 |
|
3.0136 |
-1.0080 |
-0.8905 |
| H13 |
-1.0801 |
0.6228 |
0.8868 |
|
0.5864 |
-1.1003 |
0.8868 |
| H14 |
-1.0801 |
0.6228 |
-0.8868 |
|
0.5864 |
-1.1003 |
-0.8868 |
| H15 |
1.0801 |
-0.6228 |
0.8868 |
|
-0.5864 |
1.1003 |
0.8868 |
| H16 |
1.0801 |
-0.6228 |
-0.8868 |
|
-0.5864 |
1.1003 |
-0.8868 |
Atom - Atom Distances (Å)
| |
O1 |
O2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| O1 |
| 3.5669 |
4.6774 |
1.3997 |
1.4018 |
2.3538 |
2.0154 |
5.5502 |
4.8823 |
4.8823 |
2.0750 |
2.0750 |
2.0718 |
2.0718 |
2.5983 |
2.5983 |
| O2 |
3.5669 |
|
1.3997 |
4.6774 |
2.3538 |
1.4018 |
5.5502 |
2.0154 |
2.0750 |
2.0750 |
4.8823 |
4.8823 |
2.5983 |
2.5983 |
2.0718 |
2.0718 |
| C3 |
4.6774 |
1.3997 |
| 5.9121 |
3.6342 |
2.3264 |
6.6927 |
1.0905 |
1.0995 |
1.0995 |
6.1683 |
6.1683 |
3.9152 |
3.9152 |
2.6132 |
2.6132 |
| C4 |
1.3997 |
4.6774 |
5.9121 |
| 2.3264 |
3.6342 |
1.0905 |
6.6927 |
6.1683 |
6.1683 |
1.0995 |
1.0995 |
2.6132 |
2.6132 |
3.9152 |
3.9152 |
| C5 |
1.4018 |
2.3538 |
3.6342 |
2.3264 |
|
1.5124 |
3.2498 |
4.3690 |
4.0042 |
4.0042 |
2.6251 |
2.6251 |
1.1001 |
1.1001 |
2.1483 |
2.1483 |
| C6 |
2.3538 |
1.4018 |
2.3264 |
3.6342 |
1.5124 |
| 4.3690 |
3.2498 |
2.6251 |
2.6251 |
4.0042 |
4.0042 |
2.1483 |
2.1483 |
1.1001 |
1.1001 |
| H7 |
2.0154 |
5.5502 |
6.6927 |
1.0905 |
3.2498 |
4.3690 |
| 7.5506 |
6.8638 |
6.8638 |
1.7819 |
1.7819 |
3.5971 |
3.5971 |
4.4998 |
4.4998 |
| H8 |
5.5502 |
2.0154 |
1.0905 |
6.6927 |
4.3690 |
3.2498 |
7.5506 |
| 1.7819 |
1.7819 |
6.8638 |
6.8638 |
4.4998 |
4.4998 |
3.5971 |
3.5971 |
| H9 |
4.8823 |
2.0750 |
1.0995 |
6.1683 |
4.0042 |
2.6251 |
6.8638 |
1.7819 |
| 1.7809 |
6.3554 |
6.6002 |
4.1719 |
4.5347 |
2.4289 |
3.0097 |
| H10 |
4.8823 |
2.0750 |
1.0995 |
6.1683 |
4.0042 |
2.6251 |
6.8638 |
1.7819 |
1.7809 |
| 6.6002 |
6.3554 |
4.5347 |
4.1719 |
3.0097 |
2.4289 |
| H11 |
2.0750 |
4.8823 |
6.1683 |
1.0995 |
2.6251 |
4.0042 |
1.7819 |
6.8638 |
6.3554 |
6.6002 |
| 1.7809 |
2.4289 |
3.0097 |
4.1719 |
4.5347 |
| H12 |
2.0750 |
4.8823 |
6.1683 |
1.0995 |
2.6251 |
4.0042 |
1.7819 |
6.8638 |
6.6002 |
6.3554 |
1.7809 |
| 3.0097 |
2.4289 |
4.5347 |
4.1719 |
| H13 |
2.0718 |
2.5983 |
3.9152 |
2.6132 |
1.1001 |
2.1483 |
3.5971 |
4.4998 |
4.1719 |
4.5347 |
2.4289 |
3.0097 |
| 1.7736 |
2.4936 |
3.0600 |
| H14 |
2.0718 |
2.5983 |
3.9152 |
2.6132 |
1.1001 |
2.1483 |
3.5971 |
4.4998 |
4.5347 |
4.1719 |
3.0097 |
2.4289 |
1.7736 |
| 3.0600 |
2.4936 |
| H15 |
2.5983 |
2.0718 |
2.6132 |
3.9152 |
2.1483 |
1.1001 |
4.4998 |
3.5971 |
2.4289 |
3.0097 |
4.1719 |
4.5347 |
2.4936 |
3.0600 |
| 1.7736 |
| H16 |
2.5983 |
2.0718 |
2.6132 |
3.9152 |
2.1483 |
1.1001 |
4.4998 |
3.5971 |
3.0097 |
2.4289 |
4.5347 |
4.1719 |
3.0600 |
2.4936 |
1.7736 |
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Maximum atom distance is 7.5506Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C5 |
C6 |
107.682 |
|
O2 |
C6 |
C5 |
107.682 |
|
C3 |
O2 |
C6 |
112.285 |
|
C4 |
O1 |
C5 |
112.285 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C4 |
H7 |
107.414 |
|
O1 |
C4 |
H11 |
111.689 |
|
O1 |
C4 |
H12 |
111.689 |
|
O1 |
C5 |
H13 |
111.235 |
|
O1 |
C5 |
H14 |
111.235 |
|
O2 |
C3 |
H8 |
107.414 |
|
O2 |
C3 |
H9 |
111.689 |
|
O2 |
C3 |
H10 |
111.689 |
|
O2 |
C6 |
H15 |
111.235 |
|
O2 |
C6 |
H16 |
111.235 |
|
C5 |
C6 |
H15 |
109.625 |
|
C5 |
C6 |
H16 |
109.625 |
|
C6 |
C5 |
H13 |
109.625 |
|
C6 |
C5 |
H14 |
109.625 |
|
H7 |
C4 |
H11 |
108.908 |
|
H7 |
C4 |
H12 |
108.908 |
|
H8 |
C3 |
H9 |
108.908 |
|
H8 |
C3 |
H10 |
108.908 |
|
H9 |
C3 |
H10 |
108.169 |
|
H11 |
C4 |
H12 |
108.169 |
|
H13 |
C5 |
H14 |
107.434 |
|
H15 |
C6 |
H16 |
107.434 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.