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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
MP2/6-31G*
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
0.4361 |
1.7307 |
0.0000 |
|
1.2227 |
1.3002 |
0.0000 |
| O2 |
-0.4361 |
-1.7307 |
0.0000 |
|
-1.2227 |
-1.3002 |
0.0000 |
| C3 |
0.2805 |
-2.9489 |
0.0000 |
|
-2.6350 |
-1.3533 |
0.0000 |
| C4 |
-0.2805 |
2.9489 |
0.0000 |
|
2.6350 |
1.3533 |
0.0000 |
| C5 |
-0.4361 |
0.6174 |
0.0000 |
|
0.7552 |
-0.0345 |
0.0000 |
| C6 |
0.4361 |
-0.6174 |
0.0000 |
|
-0.7552 |
0.0345 |
0.0000 |
| H7 |
0.4599 |
3.7496 |
0.0000 |
|
2.9103 |
2.4085 |
0.0000 |
| H8 |
-0.4599 |
-3.7496 |
0.0000 |
|
-2.9103 |
-2.4085 |
0.0000 |
| H9 |
0.9158 |
-3.0429 |
0.8920 |
|
-3.0566 |
-0.8688 |
0.8920 |
| H10 |
0.9158 |
-3.0429 |
-0.8920 |
|
-3.0566 |
-0.8688 |
-0.8920 |
| H11 |
-0.9158 |
3.0429 |
0.8920 |
|
3.0566 |
0.8688 |
0.8920 |
| H12 |
-0.9158 |
3.0429 |
-0.8920 |
|
3.0566 |
0.8688 |
-0.8920 |
| H13 |
-1.0841 |
0.6145 |
0.8897 |
|
1.1020 |
-0.5819 |
0.8897 |
| H14 |
-1.0841 |
0.6145 |
-0.8897 |
|
1.1020 |
-0.5819 |
-0.8897 |
| H15 |
1.0841 |
-0.6145 |
0.8897 |
|
-1.1020 |
0.5819 |
0.8897 |
| H16 |
1.0841 |
-0.6145 |
-0.8897 |
|
-1.1020 |
0.5819 |
-0.8897 |
Atom - Atom Distances (Å)
| |
O1 |
O2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| O1 |
| 3.5696 |
4.6822 |
1.4134 |
1.4143 |
2.3482 |
2.0190 |
5.5530 |
4.8798 |
4.8798 |
2.0845 |
2.0845 |
2.0853 |
2.0853 |
2.5907 |
2.5907 |
| O2 |
3.5696 |
|
1.4134 |
4.6822 |
2.3482 |
1.4143 |
5.5530 |
2.0190 |
2.0845 |
2.0845 |
4.8798 |
4.8798 |
2.5907 |
2.5907 |
2.0853 |
2.0853 |
| C3 |
4.6822 |
1.4134 |
| 5.9245 |
3.6377 |
2.3367 |
6.7009 |
1.0905 |
1.0992 |
1.0992 |
6.1748 |
6.1748 |
3.9181 |
3.9181 |
2.6242 |
2.6242 |
| C4 |
1.4134 |
4.6822 |
5.9245 |
| 2.3367 |
3.6377 |
1.0905 |
6.7009 |
6.1748 |
6.1748 |
1.0992 |
1.0992 |
2.6242 |
2.6242 |
3.9181 |
3.9181 |
| C5 |
1.4143 |
2.3482 |
3.6377 |
2.3367 |
|
1.5119 |
3.2578 |
4.3671 |
4.0027 |
4.0027 |
2.6284 |
2.6284 |
1.1006 |
1.1006 |
2.1495 |
2.1495 |
| C6 |
2.3482 |
1.4143 |
2.3367 |
3.6377 |
1.5119 |
| 4.3671 |
3.2578 |
2.6284 |
2.6284 |
4.0027 |
4.0027 |
2.1495 |
2.1495 |
1.1006 |
1.1006 |
| H7 |
2.0190 |
5.5530 |
6.7009 |
1.0905 |
3.2578 |
4.3671 |
| 7.5553 |
6.8659 |
6.8659 |
1.7855 |
1.7855 |
3.6061 |
3.6061 |
4.4974 |
4.4974 |
| H8 |
5.5530 |
2.0190 |
1.0905 |
6.7009 |
4.3671 |
3.2578 |
7.5553 |
| 1.7855 |
1.7855 |
6.8659 |
6.8659 |
4.4974 |
4.4974 |
3.6061 |
3.6061 |
| H9 |
4.8798 |
2.0845 |
1.0992 |
6.1748 |
4.0027 |
2.6284 |
6.8659 |
1.7855 |
| 1.7840 |
6.3554 |
6.6010 |
4.1685 |
4.5333 |
2.4341 |
3.0165 |
| H10 |
4.8798 |
2.0845 |
1.0992 |
6.1748 |
4.0027 |
2.6284 |
6.8659 |
1.7855 |
1.7840 |
| 6.6010 |
6.3554 |
4.5333 |
4.1685 |
3.0165 |
2.4341 |
| H11 |
2.0845 |
4.8798 |
6.1748 |
1.0992 |
2.6284 |
4.0027 |
1.7855 |
6.8659 |
6.3554 |
6.6010 |
| 1.7840 |
2.4341 |
3.0165 |
4.1685 |
4.5333 |
| H12 |
2.0845 |
4.8798 |
6.1748 |
1.0992 |
2.6284 |
4.0027 |
1.7855 |
6.8659 |
6.6010 |
6.3554 |
1.7840 |
| 3.0165 |
2.4341 |
4.5333 |
4.1685 |
| H13 |
2.0853 |
2.5907 |
3.9181 |
2.6242 |
1.1006 |
2.1495 |
3.6061 |
4.4974 |
4.1685 |
4.5333 |
2.4341 |
3.0165 |
| 1.7793 |
2.4923 |
3.0623 |
| H14 |
2.0853 |
2.5907 |
3.9181 |
2.6242 |
1.1006 |
2.1495 |
3.6061 |
4.4974 |
4.5333 |
4.1685 |
3.0165 |
2.4341 |
1.7793 |
| 3.0623 |
2.4923 |
| H15 |
2.5907 |
2.0853 |
2.6242 |
3.9181 |
2.1495 |
1.1006 |
4.4974 |
3.6061 |
2.4341 |
3.0165 |
4.1685 |
4.5333 |
2.4923 |
3.0623 |
| 1.7793 |
| H16 |
2.5907 |
2.0853 |
2.6242 |
3.9181 |
2.1495 |
1.1006 |
4.4974 |
3.6061 |
3.0165 |
2.4341 |
4.5333 |
4.1685 |
3.0623 |
2.4923 |
1.7793 |
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Maximum atom distance is 7.5553Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C5 |
C6 |
106.686 |
|
O2 |
C6 |
C5 |
106.686 |
|
C3 |
O2 |
C6 |
111.455 |
|
C4 |
O1 |
C5 |
111.455 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C4 |
H7 |
106.771 |
|
O1 |
C4 |
H11 |
111.514 |
|
O1 |
C4 |
H12 |
111.514 |
|
O1 |
C5 |
H13 |
111.419 |
|
O1 |
C5 |
H14 |
111.419 |
|
O2 |
C3 |
H8 |
106.771 |
|
O2 |
C3 |
H9 |
111.514 |
|
O2 |
C3 |
H10 |
111.514 |
|
O2 |
C6 |
H15 |
111.419 |
|
O2 |
C6 |
H16 |
111.419 |
|
C5 |
C6 |
H15 |
109.724 |
|
C5 |
C6 |
H16 |
109.724 |
|
C6 |
C5 |
H13 |
109.724 |
|
C6 |
C5 |
H14 |
109.724 |
|
H7 |
C4 |
H11 |
109.253 |
|
H7 |
C4 |
H12 |
109.253 |
|
H8 |
C3 |
H9 |
109.253 |
|
H8 |
C3 |
H10 |
109.253 |
|
H9 |
C3 |
H10 |
108.491 |
|
H11 |
C4 |
H12 |
108.491 |
|
H13 |
C5 |
H14 |
107.865 |
|
H15 |
C6 |
H16 |
107.865 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.