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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
B97D3/daug-cc-pVTZ
Point group is Cs
| Atom |
Internal |
| x (Å) |
y (Å) |
z (Å) |
| C1 |
1.3185 |
1.2523 |
0.0000 |
| O2 |
0.0057 |
0.7197 |
0.0000 |
| C3 |
0.0000 |
-0.7056 |
0.0000 |
| C4 |
-1.4376 |
-1.1913 |
0.0000 |
| H5 |
1.2269 |
2.3412 |
0.0000 |
| H6 |
1.8820 |
0.9378 |
0.8940 |
| H7 |
1.8820 |
0.9378 |
-0.8940 |
| H8 |
0.5382 |
-1.0791 |
-0.8887 |
| H9 |
0.5382 |
-1.0791 |
0.8887 |
| H10 |
-1.4644 |
-2.2858 |
0.0000 |
| H11 |
-1.9668 |
-0.8314 |
0.8874 |
| H12 |
-1.9668 |
-0.8314 |
-0.8874 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.4167 |
2.3604 |
3.6833 |
1.0927 |
1.1026 |
1.1026 |
2.6142 |
2.6142 |
4.5013 |
3.9902 |
3.9902 |
| O2 |
1.4167 |
|
1.4253 |
2.3947 |
2.0300 |
2.0898 |
2.0898 |
2.0758 |
2.0758 |
3.3457 |
2.6615 |
2.6615 |
| C3 |
2.3604 |
1.4253 |
|
1.5174 |
3.2845 |
2.6536 |
2.6536 |
1.1040 |
1.1040 |
2.1544 |
2.1614 |
2.1614 |
| C4 |
3.6833 |
2.3947 |
1.5174 |
| 4.4247 |
4.0437 |
4.0437 |
2.1694 |
2.1694 |
1.0948 |
1.0941 |
1.0941 |
| H5 |
1.0927 |
2.0300 |
3.2845 |
4.4247 |
| 1.7882 |
1.7882 |
3.6003 |
3.6003 |
5.3527 |
4.5883 |
4.5883 |
| H6 |
1.1026 |
2.0898 |
2.6536 |
4.0437 |
1.7882 |
| 1.7879 |
3.0085 |
2.4235 |
4.7316 |
4.2359 |
4.5952 |
| H7 |
1.1026 |
2.0898 |
2.6536 |
4.0437 |
1.7882 |
1.7879 |
| 2.4235 |
3.0085 |
4.7316 |
4.5952 |
4.2359 |
| H8 |
2.6142 |
2.0758 |
1.1040 |
2.1694 |
3.6003 |
3.0085 |
2.4235 |
| 1.7773 |
2.5012 |
3.0807 |
2.5172 |
| H9 |
2.6142 |
2.0758 |
1.1040 |
2.1694 |
3.6003 |
2.4235 |
3.0085 |
1.7773 |
| 2.5012 |
2.5172 |
3.0807 |
| H10 |
4.5013 |
3.3457 |
2.1544 |
1.0948 |
5.3527 |
4.7316 |
4.7316 |
2.5012 |
2.5012 |
| 1.7763 |
1.7763 |
| H11 |
3.9902 |
2.6615 |
2.1614 |
1.0941 |
4.5883 |
4.2359 |
4.5952 |
3.0807 |
2.5172 |
1.7763 |
| 1.7749 |
| H12 |
3.9902 |
2.6615 |
2.1614 |
1.0941 |
4.5883 |
4.5952 |
4.2359 |
2.5172 |
3.0807 |
1.7763 |
1.7749 |
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Maximum atom distance is 5.3527Å
between atoms H5 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O2 |
C3 |
112.310 |
|
O2 |
C3 |
C4 |
108.895 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
H5 |
107.278 |
|
O2 |
C1 |
H6 |
111.491 |
|
O2 |
C1 |
H7 |
111.491 |
|
O2 |
C3 |
H8 |
109.656 |
|
O2 |
C3 |
H9 |
109.656 |
|
C3 |
C4 |
H10 |
110.069 |
|
C3 |
C4 |
H11 |
110.666 |
|
C3 |
C4 |
H12 |
110.666 |
|
C4 |
C3 |
H8 |
110.706 |
|
C4 |
C3 |
H9 |
110.706 |
|
H5 |
C1 |
H6 |
109.091 |
|
H5 |
C1 |
H7 |
109.091 |
|
H6 |
C1 |
H7 |
108.350 |
|
H8 |
C3 |
H9 |
107.203 |
|
H10 |
C4 |
H11 |
108.483 |
|
H10 |
C4 |
H12 |
108.483 |
|
H11 |
C4 |
H12 |
108.405 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.