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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
BLYP/6-31G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.3514 |
1.2914 |
0.0000 |
|
-1.8690 |
0.0227 |
0.0000 |
| O2 |
0.0000 |
0.7255 |
0.0000 |
|
-0.5076 |
-0.5184 |
0.0000 |
| C3 |
0.0006 |
-0.7483 |
0.0000 |
|
0.5231 |
0.5351 |
0.0000 |
| C4 |
-1.4616 |
-1.2036 |
0.0000 |
|
1.8864 |
-0.1625 |
0.0000 |
| H5 |
1.2227 |
2.3826 |
0.0000 |
|
-2.5406 |
-0.8470 |
0.0000 |
| H6 |
1.9234 |
0.9883 |
0.9006 |
|
-2.0658 |
0.6394 |
0.9006 |
| H7 |
1.9234 |
0.9883 |
-0.9006 |
|
-2.0658 |
0.6394 |
-0.9006 |
| H8 |
0.5379 |
-1.1248 |
-0.8965 |
|
0.4026 |
1.1801 |
-0.8965 |
| H9 |
0.5379 |
-1.1248 |
0.8965 |
|
0.4026 |
1.1801 |
0.8965 |
| H10 |
-1.5224 |
-2.3055 |
0.0000 |
|
2.7007 |
0.5823 |
0.0000 |
| H11 |
-1.9828 |
-0.8224 |
0.8929 |
|
1.9921 |
-0.7995 |
0.8929 |
| H12 |
-1.9828 |
-0.8224 |
-0.8929 |
|
1.9921 |
-0.7995 |
-0.8929 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.4651 |
2.4464 |
3.7600 |
1.0988 |
1.1091 |
1.1091 |
2.7025 |
2.7025 |
4.6039 |
4.0475 |
4.0475 |
| O2 |
1.4651 |
|
1.4738 |
2.4203 |
2.0594 |
2.1400 |
2.1400 |
2.1253 |
2.1253 |
3.3918 |
2.6692 |
2.6692 |
| C3 |
2.4464 |
1.4738 |
|
1.5314 |
3.3610 |
2.7430 |
2.7430 |
1.1109 |
1.1109 |
2.1781 |
2.1764 |
2.1764 |
| C4 |
3.7600 |
2.4203 |
1.5314 |
| 4.4796 |
4.1320 |
4.1320 |
2.1927 |
2.1927 |
1.1035 |
1.1020 |
1.1020 |
| H5 |
1.0988 |
2.0594 |
3.3610 |
4.4796 |
| 1.8017 |
1.8017 |
3.6844 |
3.6844 |
5.4327 |
4.6200 |
4.6200 |
| H6 |
1.1091 |
2.1400 |
2.7430 |
4.1320 |
1.8017 |
| 1.8011 |
3.1007 |
2.5269 |
4.8511 |
4.3055 |
4.6641 |
| H7 |
1.1091 |
2.1400 |
2.7430 |
4.1320 |
1.8017 |
1.8011 |
| 2.5269 |
3.1007 |
4.8511 |
4.6641 |
4.3055 |
| H8 |
2.7025 |
2.1253 |
1.1109 |
2.1927 |
3.6844 |
3.1007 |
2.5269 |
| 1.7930 |
2.5382 |
3.1060 |
2.5388 |
| H9 |
2.7025 |
2.1253 |
1.1109 |
2.1927 |
3.6844 |
2.5269 |
3.1007 |
1.7930 |
| 2.5382 |
2.5388 |
3.1060 |
| H10 |
4.6039 |
3.3918 |
2.1781 |
1.1035 |
5.4327 |
4.8511 |
4.8511 |
2.5382 |
2.5382 |
| 1.7913 |
1.7913 |
| H11 |
4.0475 |
2.6692 |
2.1764 |
1.1020 |
4.6200 |
4.3055 |
4.6641 |
3.1060 |
2.5388 |
1.7913 |
| 1.7859 |
| H12 |
4.0475 |
2.6692 |
2.1764 |
1.1020 |
4.6200 |
4.6641 |
4.3055 |
2.5388 |
3.1060 |
1.7913 |
1.7859 |
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Maximum atom distance is 5.4327Å
between atoms H5 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O2 |
C3 |
112.696 |
|
O2 |
C3 |
C4 |
107.271 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
H5 |
105.997 |
|
O2 |
C1 |
H6 |
111.728 |
|
O2 |
C1 |
H7 |
111.728 |
|
O2 |
C3 |
H8 |
109.824 |
|
O2 |
C3 |
H9 |
109.824 |
|
C3 |
C4 |
H10 |
110.456 |
|
C3 |
C4 |
H11 |
110.412 |
|
C3 |
C4 |
H12 |
110.412 |
|
C4 |
C3 |
H8 |
111.164 |
|
C4 |
C3 |
H9 |
111.164 |
|
H5 |
C1 |
H6 |
109.373 |
|
H5 |
C1 |
H7 |
109.373 |
|
H6 |
C1 |
H7 |
108.584 |
|
H8 |
C3 |
H9 |
107.602 |
|
H10 |
C4 |
H11 |
108.622 |
|
H10 |
C4 |
H12 |
108.622 |
|
H11 |
C4 |
H12 |
108.253 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.