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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
BLYP/6-31G**
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
1.3329 |
1.2532 |
0.0000 |
|
1.8287 |
0.0565 |
0.0000 |
O2 |
0.0099 |
0.7194 |
0.0000 |
|
0.5158 |
-0.5017 |
0.0000 |
C3 |
0.0000 |
-0.7149 |
0.0000 |
|
-0.5056 |
0.5055 |
0.0000 |
C4 |
-1.4559 |
-1.1844 |
0.0000 |
|
-1.8670 |
-0.1921 |
0.0000 |
H5 |
1.2391 |
2.3491 |
0.0000 |
|
2.5373 |
-0.7847 |
0.0000 |
H6 |
1.9079 |
0.9434 |
0.8976 |
|
2.0161 |
0.6821 |
0.8976 |
H7 |
1.9079 |
0.9434 |
-0.8976 |
|
2.0161 |
0.6821 |
-0.8976 |
H8 |
0.5367 |
-1.1036 |
-0.8929 |
|
-0.4009 |
1.1598 |
-0.8929 |
H9 |
0.5367 |
-1.1036 |
0.8929 |
|
-0.4009 |
1.1598 |
0.8929 |
H10 |
-1.5049 |
-2.2848 |
0.0000 |
|
-2.6797 |
0.5513 |
0.0000 |
H11 |
-1.9825 |
-0.8114 |
0.8917 |
|
-1.9755 |
-0.8282 |
0.8917 |
H12 |
-1.9825 |
-0.8114 |
-0.8917 |
|
-1.9755 |
-0.8282 |
-0.8917 |
Atom - Atom Distances (Å)
|
C1 |
O2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
C1 |
|
1.4266 |
2.3770 |
3.7040 |
1.0999 |
1.1101 |
1.1101 |
2.6430 |
2.6430 |
4.5355 |
4.0062 |
4.0062 |
O2 |
1.4266 |
|
1.4344 |
2.4028 |
2.0412 |
2.1114 |
2.1114 |
2.0972 |
2.0972 |
3.3646 |
2.6662 |
2.6662 |
C3 |
2.3770 |
1.4344 |
|
1.5297 |
3.3051 |
2.6825 |
2.6825 |
1.1119 |
1.1119 |
2.1747 |
2.1760 |
2.1760 |
C4 |
3.7040 |
2.4028 |
1.5297 |
| 4.4439 |
4.0802 |
4.0802 |
2.1850 |
2.1850 |
1.1015 |
1.1007 |
1.1007 |
H5 |
1.0999 |
2.0412 |
3.3051 |
4.4439 |
| 1.7969 |
1.7969 |
3.6348 |
3.6348 |
5.3854 |
4.6002 |
4.6002 |
H6 |
1.1101 |
2.1114 |
2.6825 |
4.0802 |
1.7969 |
| 1.7953 |
3.0457 |
2.4638 |
4.7827 |
4.2678 |
4.6278 |
H7 |
1.1101 |
2.1114 |
2.6825 |
4.0802 |
1.7969 |
1.7953 |
| 2.4638 |
3.0457 |
4.7827 |
4.6278 |
4.2678 |
H8 |
2.6430 |
2.0972 |
1.1119 |
2.1850 |
3.6348 |
3.0457 |
2.4638 |
| 1.7857 |
2.5220 |
3.1011 |
2.5361 |
H9 |
2.6430 |
2.0972 |
1.1119 |
2.1850 |
3.6348 |
2.4638 |
3.0457 |
1.7857 |
| 2.5220 |
2.5361 |
3.1011 |
H10 |
4.5355 |
3.3646 |
2.1747 |
1.1015 |
5.3854 |
4.7827 |
4.7827 |
2.5220 |
2.5220 |
| 1.7873 |
1.7873 |
H11 |
4.0062 |
2.6662 |
2.1760 |
1.1007 |
4.6002 |
4.2678 |
4.6278 |
3.1011 |
2.5361 |
1.7873 |
| 1.7835 |
H12 |
4.0062 |
2.6662 |
2.1760 |
1.1007 |
4.6002 |
4.6278 |
4.2678 |
2.5361 |
3.1011 |
1.7873 |
1.7835 |
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Maximum atom distance is 5.3854Å
between atoms H5 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
O2 |
C3 |
112.369 |
|
O2 |
C3 |
C4 |
108.270 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O2 |
C1 |
H5 |
107.078 |
|
O2 |
C1 |
H6 |
112.079 |
O2 |
C1 |
H7 |
112.079 |
|
O2 |
C3 |
H8 |
110.255 |
O2 |
C3 |
H9 |
110.255 |
|
C3 |
C4 |
H10 |
110.421 |
C3 |
C4 |
H11 |
110.567 |
|
C3 |
C4 |
H12 |
110.567 |
C4 |
C3 |
H8 |
110.616 |
|
C4 |
C3 |
H9 |
110.616 |
H5 |
C1 |
H6 |
108.798 |
|
H5 |
C1 |
H7 |
108.798 |
H6 |
C1 |
H7 |
107.924 |
|
H8 |
C3 |
H9 |
106.838 |
H10 |
C4 |
H11 |
108.499 |
|
H10 |
C4 |
H12 |
108.499 |
H11 |
C4 |
H12 |
108.213 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.