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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
QCISD/6-31G**
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
1.3245 |
1.2308 |
0.0000 |
|
1.8071 |
-0.0580 |
0.0000 |
O2 |
0.0085 |
0.7132 |
0.0000 |
|
0.5080 |
0.5007 |
0.0000 |
C3 |
0.0000 |
-0.7056 |
0.0000 |
|
-0.4966 |
-0.5012 |
0.0000 |
C4 |
-1.4442 |
-1.1653 |
0.0000 |
|
-1.8461 |
0.1887 |
0.0000 |
H5 |
1.2420 |
2.3157 |
0.0000 |
|
2.5122 |
0.7708 |
0.0000 |
H6 |
1.8820 |
0.9130 |
0.8891 |
|
1.9795 |
-0.6761 |
0.8891 |
H7 |
1.8820 |
0.9130 |
-0.8891 |
|
1.9795 |
-0.6761 |
-0.8891 |
H8 |
0.5291 |
-1.0873 |
-0.8843 |
|
-0.3895 |
-1.1448 |
-0.8843 |
H9 |
0.5291 |
-1.0873 |
0.8843 |
|
-0.3895 |
-1.1448 |
0.8843 |
H10 |
-1.4985 |
-2.2548 |
0.0000 |
|
-2.6515 |
-0.5470 |
0.0000 |
H11 |
-1.9577 |
-0.7887 |
0.8841 |
|
-1.9458 |
0.8176 |
0.8841 |
H12 |
-1.9577 |
-0.7887 |
-0.8841 |
|
-1.9458 |
0.8176 |
-0.8841 |
Atom - Atom Distances (Å)
|
C1 |
O2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
C1 |
|
1.4141 |
2.3460 |
3.6615 |
1.0881 |
1.0965 |
1.0965 |
2.6054 |
2.6054 |
4.4854 |
3.9538 |
3.9538 |
O2 |
1.4141 |
|
1.4188 |
2.3747 |
2.0222 |
2.0834 |
2.0834 |
2.0724 |
2.0724 |
3.3287 |
2.6274 |
2.6274 |
C3 |
2.3460 |
1.4188 |
|
1.5156 |
3.2666 |
2.6367 |
2.6367 |
1.0989 |
1.0989 |
2.1554 |
2.1496 |
2.1496 |
C4 |
3.6615 |
2.3747 |
1.5156 |
| 4.3970 |
4.0217 |
4.0217 |
2.1638 |
2.1638 |
1.0908 |
1.0895 |
1.0895 |
H5 |
1.0881 |
2.0222 |
3.2666 |
4.3970 |
| 1.7798 |
1.7798 |
3.5876 |
3.5876 |
5.3292 |
4.5450 |
4.5450 |
H6 |
1.0965 |
2.0834 |
2.6367 |
4.0217 |
1.7798 |
| 1.7781 |
2.9961 |
2.4149 |
4.7174 |
4.1999 |
4.5589 |
H7 |
1.0965 |
2.0834 |
2.6367 |
4.0217 |
1.7798 |
1.7781 |
| 2.4149 |
2.9961 |
4.7174 |
4.5589 |
4.1999 |
H8 |
2.6054 |
2.0724 |
1.0989 |
2.1638 |
3.5876 |
2.9961 |
2.4149 |
| 1.7685 |
2.5012 |
3.0660 |
2.5046 |
H9 |
2.6054 |
2.0724 |
1.0989 |
2.1638 |
3.5876 |
2.4149 |
2.9961 |
1.7685 |
| 2.5012 |
2.5046 |
3.0660 |
H10 |
4.4854 |
3.3287 |
2.1554 |
1.0908 |
5.3292 |
4.7174 |
4.7174 |
2.5012 |
2.5012 |
| 1.7725 |
1.7725 |
H11 |
3.9538 |
2.6274 |
2.1496 |
1.0895 |
4.5450 |
4.1999 |
4.5589 |
3.0660 |
2.5046 |
1.7725 |
| 1.7681 |
H12 |
3.9538 |
2.6274 |
2.1496 |
1.0895 |
4.5450 |
4.5589 |
4.1999 |
2.5046 |
3.0660 |
1.7725 |
1.7681 |
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Maximum atom distance is 5.3292Å
between atoms H5 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
O2 |
C3 |
111.811 |
|
O2 |
C3 |
C4 |
108.000 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O2 |
C1 |
H5 |
107.122 |
|
O2 |
C1 |
H6 |
111.539 |
O2 |
C1 |
H7 |
111.539 |
|
O2 |
C3 |
H8 |
110.151 |
O2 |
C3 |
H9 |
110.151 |
|
C3 |
C4 |
H10 |
110.510 |
C3 |
C4 |
H11 |
110.135 |
|
C3 |
C4 |
H12 |
110.135 |
C4 |
C3 |
H8 |
110.697 |
|
C4 |
C3 |
H9 |
110.697 |
H5 |
C1 |
H6 |
109.117 |
|
H5 |
C1 |
H7 |
109.117 |
H6 |
C1 |
H7 |
108.356 |
|
H8 |
C3 |
H9 |
107.157 |
H10 |
C4 |
H11 |
108.768 |
|
H10 |
C4 |
H12 |
108.768 |
H11 |
C4 |
H12 |
108.475 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.