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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 CH3OC2H5 (Ethane, methoxy-)
1A' CS
1910171554
InChI=1S/C3H8O/c1-3-4-2/h3H2,1-2H3 INChIKey=XOBKSJJDNFUZPF-UHFFFAOYSA-N
CID/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.3170 |
1.2297 |
0.0000 |
|
1.8011 |
-0.0526 |
0.0000 |
| O2 |
0.0162 |
0.7039 |
0.0000 |
|
0.5067 |
0.4889 |
0.0000 |
| C3 |
0.0000 |
-0.7036 |
0.0000 |
|
-0.4950 |
-0.5001 |
0.0000 |
| C4 |
-1.4419 |
-1.1589 |
0.0000 |
|
-1.8400 |
0.1908 |
0.0000 |
| H5 |
1.2270 |
2.3126 |
0.0000 |
|
2.4989 |
0.7803 |
0.0000 |
| H6 |
1.8757 |
0.9181 |
0.8881 |
|
1.9789 |
-0.6671 |
0.8881 |
| H7 |
1.8757 |
0.9181 |
-0.8881 |
|
1.9789 |
-0.6671 |
-0.8881 |
| H8 |
0.5263 |
-1.0861 |
-0.8826 |
|
-0.3901 |
-1.1421 |
-0.8826 |
| H9 |
0.5263 |
-1.0861 |
0.8826 |
|
-0.3901 |
-1.1421 |
0.8826 |
| H10 |
-1.5006 |
-2.2471 |
0.0000 |
|
-2.6473 |
-0.5413 |
0.0000 |
| H11 |
-1.9553 |
-0.7819 |
0.8825 |
|
-1.9396 |
0.8199 |
0.8825 |
| H12 |
-1.9553 |
-0.7819 |
-0.8825 |
|
-1.9396 |
0.8199 |
-0.8825 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.4031 |
2.3393 |
3.6493 |
1.0866 |
1.0945 |
1.0945 |
2.6014 |
2.6014 |
4.4752 |
3.9413 |
3.9413 |
| O2 |
1.4031 |
|
1.4077 |
2.3656 |
2.0134 |
2.0718 |
2.0718 |
2.0599 |
2.0599 |
3.3180 |
2.6217 |
2.6217 |
| C3 |
2.3393 |
1.4077 |
|
1.5121 |
3.2562 |
2.6338 |
2.6338 |
1.0964 |
1.0964 |
2.1527 |
2.1467 |
2.1467 |
| C4 |
3.6493 |
2.3656 |
1.5121 |
| 4.3789 |
4.0136 |
4.0136 |
2.1582 |
2.1582 |
1.0898 |
1.0884 |
1.0884 |
| H5 |
1.0866 |
2.0134 |
3.2562 |
4.3789 |
| 1.7760 |
1.7760 |
3.5807 |
3.5807 |
5.3133 |
4.5257 |
4.5257 |
| H6 |
1.0945 |
2.0718 |
2.6338 |
4.0136 |
1.7760 |
| 1.7762 |
2.9955 |
2.4161 |
4.7124 |
4.1912 |
4.5499 |
| H7 |
1.0945 |
2.0718 |
2.6338 |
4.0136 |
1.7760 |
1.7762 |
| 2.4161 |
2.9955 |
4.7124 |
4.5499 |
4.1912 |
| H8 |
2.6014 |
2.0599 |
1.0964 |
2.1582 |
3.5807 |
2.9955 |
2.4161 |
| 1.7651 |
2.4970 |
3.0605 |
2.5002 |
| H9 |
2.6014 |
2.0599 |
1.0964 |
2.1582 |
3.5807 |
2.4161 |
2.9955 |
1.7651 |
| 2.4970 |
2.5002 |
3.0605 |
| H10 |
4.4752 |
3.3180 |
2.1527 |
1.0898 |
5.3133 |
4.7124 |
4.7124 |
2.4970 |
2.4970 |
| 1.7700 |
1.7700 |
| H11 |
3.9413 |
2.6217 |
2.1467 |
1.0884 |
4.5257 |
4.1912 |
4.5499 |
3.0605 |
2.5002 |
1.7700 |
| 1.7651 |
| H12 |
3.9413 |
2.6217 |
2.1467 |
1.0884 |
4.5257 |
4.5499 |
4.1912 |
2.5002 |
3.0605 |
1.7700 |
1.7651 |
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Maximum atom distance is 5.3133Å
between atoms H5 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O2 |
C3 |
112.665 |
|
O2 |
C3 |
C4 |
108.183 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
H5 |
107.253 |
|
O2 |
C1 |
H6 |
111.503 |
|
O2 |
C1 |
H7 |
111.503 |
|
O2 |
C3 |
H8 |
110.078 |
|
O2 |
C3 |
H9 |
110.078 |
|
C3 |
C4 |
H10 |
110.610 |
|
C3 |
C4 |
H11 |
110.212 |
|
C3 |
C4 |
H12 |
110.212 |
|
C4 |
C3 |
H8 |
110.651 |
|
C4 |
C3 |
H9 |
110.651 |
|
H5 |
C1 |
H6 |
109.027 |
|
H5 |
C1 |
H7 |
109.027 |
|
H6 |
C1 |
H7 |
108.472 |
|
H8 |
C3 |
H9 |
107.207 |
|
H10 |
C4 |
H11 |
108.696 |
|
H10 |
C4 |
H12 |
108.696 |
|
H11 |
C4 |
H12 |
108.356 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.