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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 CH3OC2H5 (Ethane, methoxy-)
1A' CS
1910171554
InChI=1S/C3H8O/c1-3-4-2/h3H2,1-2H3 INChIKey=XOBKSJJDNFUZPF-UHFFFAOYSA-N
B3LYP/CEP-121G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.3335 |
1.3098 |
0.0000 |
|
-1.8692 |
0.0069 |
0.0000 |
| O2 |
0.0000 |
0.7202 |
0.0000 |
|
-0.5066 |
-0.5120 |
0.0000 |
| C3 |
0.0092 |
-0.7464 |
0.0000 |
|
0.5185 |
0.5371 |
0.0000 |
| C4 |
-1.4505 |
-1.2210 |
0.0000 |
|
1.8898 |
-0.1522 |
0.0000 |
| H5 |
1.1936 |
2.3944 |
0.0000 |
|
-2.5326 |
-0.8625 |
0.0000 |
| H6 |
1.9024 |
1.0147 |
0.8981 |
|
-2.0660 |
0.6168 |
0.8981 |
| H7 |
1.9024 |
1.0147 |
-0.8981 |
|
-2.0660 |
0.6168 |
-0.8981 |
| H8 |
0.5450 |
-1.1126 |
-0.8946 |
|
0.3952 |
1.1742 |
-0.8946 |
| H9 |
0.5450 |
-1.1126 |
0.8946 |
|
0.3952 |
1.1742 |
0.8946 |
| H10 |
-1.4963 |
-2.3186 |
0.0000 |
|
2.6944 |
0.5957 |
0.0000 |
| H11 |
-1.9728 |
-0.8480 |
0.8888 |
|
1.9988 |
-0.7848 |
0.8888 |
| H12 |
-1.9728 |
-0.8480 |
-0.8888 |
|
1.9988 |
-0.7848 |
-0.8888 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.4580 |
2.4458 |
3.7624 |
1.0936 |
1.1034 |
1.1034 |
2.7000 |
2.7000 |
4.6014 |
4.0469 |
4.0469 |
| O2 |
1.4580 |
|
1.4667 |
2.4233 |
2.0561 |
2.1243 |
2.1243 |
2.1110 |
2.1110 |
3.3872 |
2.6723 |
2.6723 |
| C3 |
2.4458 |
1.4667 |
|
1.5349 |
3.3567 |
2.7372 |
2.7372 |
1.1052 |
1.1052 |
2.1767 |
2.1745 |
2.1745 |
| C4 |
3.7624 |
2.4233 |
1.5349 |
| 4.4791 |
4.1288 |
4.1288 |
2.1895 |
2.1895 |
1.0985 |
1.0963 |
1.0963 |
| H5 |
1.0936 |
2.0561 |
3.3567 |
4.4791 |
| 1.7924 |
1.7924 |
3.6770 |
3.6770 |
5.4265 |
4.6183 |
4.6183 |
| H6 |
1.1034 |
2.1243 |
2.7372 |
4.1288 |
1.7924 |
| 1.7963 |
3.0954 |
2.5235 |
4.8444 |
4.2996 |
4.6562 |
| H7 |
1.1034 |
2.1243 |
2.7372 |
4.1288 |
1.7924 |
1.7963 |
| 2.5235 |
3.0954 |
4.8444 |
4.6562 |
4.2996 |
| H8 |
2.7000 |
2.1110 |
1.1052 |
2.1895 |
3.6770 |
3.0954 |
2.5235 |
| 1.7891 |
2.5340 |
3.0967 |
2.5316 |
| H9 |
2.7000 |
2.1110 |
1.1052 |
2.1895 |
3.6770 |
2.5235 |
3.0954 |
1.7891 |
| 2.5340 |
2.5316 |
3.0967 |
| H10 |
4.6014 |
3.3872 |
2.1767 |
1.0985 |
5.4265 |
4.8444 |
4.8444 |
2.5340 |
2.5340 |
| 1.7831 |
1.7831 |
| H11 |
4.0469 |
2.6723 |
2.1745 |
1.0963 |
4.6183 |
4.2996 |
4.6562 |
3.0967 |
2.5316 |
1.7831 |
| 1.7775 |
| H12 |
4.0469 |
2.6723 |
2.1745 |
1.0963 |
4.6183 |
4.6562 |
4.2996 |
2.5316 |
3.0967 |
1.7831 |
1.7775 |
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Maximum atom distance is 5.4265Å
between atoms H5 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O2 |
C3 |
113.492 |
|
O2 |
C3 |
C4 |
107.652 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
H5 |
106.500 |
|
O2 |
C1 |
H6 |
111.310 |
|
O2 |
C1 |
H7 |
111.310 |
|
O2 |
C3 |
H8 |
109.534 |
|
O2 |
C3 |
H9 |
109.534 |
|
C3 |
C4 |
H10 |
110.401 |
|
C3 |
C4 |
H11 |
110.359 |
|
C3 |
C4 |
H12 |
110.359 |
|
C4 |
C3 |
H8 |
111.013 |
|
C4 |
C3 |
H9 |
111.013 |
|
H5 |
C1 |
H6 |
109.345 |
|
H5 |
C1 |
H7 |
109.345 |
|
H6 |
C1 |
H7 |
108.978 |
|
H8 |
C3 |
H9 |
108.084 |
|
H10 |
C4 |
H11 |
108.669 |
|
H10 |
C4 |
H12 |
108.669 |
|
H11 |
C4 |
H12 |
108.326 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.