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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
mPW1PW91/cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.3072 |
1.2357 |
0.0000 |
|
1.7980 |
0.0555 |
0.0000 |
| O2 |
0.0108 |
0.7091 |
0.0000 |
|
0.5104 |
-0.4924 |
0.0000 |
| C3 |
0.0000 |
-0.6967 |
0.0000 |
|
-0.4940 |
0.4913 |
0.0000 |
| C4 |
-1.4307 |
-1.1739 |
0.0000 |
|
-1.8412 |
-0.1866 |
0.0000 |
| H5 |
1.2237 |
2.3208 |
0.0000 |
|
2.5084 |
-0.7690 |
0.0000 |
| H6 |
1.8712 |
0.9249 |
0.8887 |
|
1.9753 |
0.6745 |
0.8887 |
| H7 |
1.8712 |
0.9249 |
-0.8887 |
|
1.9753 |
0.6745 |
-0.8887 |
| H8 |
0.5333 |
-1.0758 |
-0.8834 |
|
-0.3867 |
1.1368 |
-0.8834 |
| H9 |
0.5333 |
-1.0758 |
0.8834 |
|
-0.3867 |
1.1368 |
0.8834 |
| H10 |
-1.4685 |
-2.2632 |
0.0000 |
|
-2.6402 |
0.5548 |
0.0000 |
| H11 |
-1.9551 |
-0.8099 |
0.8829 |
|
-1.9529 |
-0.8151 |
0.8829 |
| H12 |
-1.9551 |
-0.8099 |
-0.8829 |
|
-1.9529 |
-0.8151 |
-0.8829 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.3993 |
2.3330 |
3.6472 |
1.0883 |
1.0975 |
1.0975 |
2.5928 |
2.5928 |
4.4662 |
3.9505 |
3.9505 |
| O2 |
1.3993 |
|
1.4059 |
2.3714 |
2.0171 |
2.0730 |
2.0730 |
2.0590 |
2.0590 |
3.3201 |
2.6366 |
2.6366 |
| C3 |
2.3330 |
1.4059 |
|
1.5081 |
3.2562 |
2.6307 |
2.6307 |
1.0993 |
1.0993 |
2.1472 |
2.1482 |
2.1482 |
| C4 |
3.6472 |
2.3714 |
1.5081 |
| 4.3884 |
4.0121 |
4.0121 |
2.1557 |
2.1557 |
1.0900 |
1.0895 |
1.0895 |
| H5 |
1.0883 |
2.0171 |
3.2562 |
4.3884 |
| 1.7770 |
1.7770 |
3.5769 |
3.5769 |
5.3161 |
4.5481 |
4.5481 |
| H6 |
1.0975 |
2.0730 |
2.6307 |
4.0121 |
1.7770 |
| 1.7773 |
2.9888 |
2.4068 |
4.7018 |
4.2012 |
4.5594 |
| H7 |
1.0975 |
2.0730 |
2.6307 |
4.0121 |
1.7770 |
1.7773 |
| 2.4068 |
2.9888 |
4.7018 |
4.5594 |
4.2012 |
| H8 |
2.5928 |
2.0590 |
1.0993 |
2.1557 |
3.5769 |
2.9888 |
2.4068 |
| 1.7667 |
2.4895 |
3.0631 |
2.5026 |
| H9 |
2.5928 |
2.0590 |
1.0993 |
2.1557 |
3.5769 |
2.4068 |
2.9888 |
1.7667 |
| 2.4895 |
2.5026 |
3.0631 |
| H10 |
4.4662 |
3.3201 |
2.1472 |
1.0900 |
5.3161 |
4.7018 |
4.7018 |
2.4895 |
2.4895 |
| 1.7688 |
1.7688 |
| H11 |
3.9505 |
2.6366 |
2.1482 |
1.0895 |
4.5481 |
4.2012 |
4.5594 |
3.0631 |
2.5026 |
1.7688 |
| 1.7657 |
| H12 |
3.9505 |
2.6366 |
2.1482 |
1.0895 |
4.5481 |
4.5594 |
4.2012 |
2.5026 |
3.0631 |
1.7688 |
1.7657 |
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Maximum atom distance is 5.3161Å
between atoms H5 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O2 |
C3 |
112.547 |
|
O2 |
C3 |
C4 |
108.886 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
H5 |
107.704 |
|
O2 |
C1 |
H6 |
111.686 |
|
O2 |
C1 |
H7 |
111.686 |
|
O2 |
C3 |
H8 |
109.947 |
|
O2 |
C3 |
H9 |
109.947 |
|
C3 |
C4 |
H10 |
110.433 |
|
C3 |
C4 |
H11 |
110.544 |
|
C3 |
C4 |
H12 |
110.544 |
|
C4 |
C3 |
H8 |
110.554 |
|
C4 |
C3 |
H9 |
110.554 |
|
H5 |
C1 |
H6 |
108.776 |
|
H5 |
C1 |
H7 |
108.776 |
|
H6 |
C1 |
H7 |
108.141 |
|
H8 |
C3 |
H9 |
106.940 |
|
H10 |
C4 |
H11 |
108.492 |
|
H10 |
C4 |
H12 |
108.492 |
|
H11 |
C4 |
H12 |
108.262 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.