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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 C4H10O (Methyl propyl ether)
1A' C2
1910171554
InChI=1S/C4H10O/c1-3-4-5-2/h3-4H2,1-2H3 INChIKey=VNKYTQGIUYNRMY-UHFFFAOYSA-N
mPW1PW91/aug-cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-2.3180 |
0.6477 |
0.0000 |
|
-2.3944 |
0.2444 |
0.0000 |
| O2 |
-1.2702 |
-0.2880 |
0.0000 |
|
-1.2028 |
-0.4996 |
0.0000 |
| C3 |
0.0000 |
0.3258 |
0.0000 |
|
-0.0554 |
0.3211 |
0.0000 |
| C4 |
1.0723 |
-0.7436 |
0.0000 |
|
1.1831 |
-0.5506 |
0.0000 |
| C5 |
2.4770 |
-0.1545 |
0.0000 |
|
2.4673 |
0.2687 |
0.0000 |
| H6 |
-3.2590 |
0.0880 |
0.0000 |
|
-3.2266 |
-0.4670 |
0.0000 |
| H7 |
-2.2843 |
1.2926 |
0.8952 |
|
-2.4707 |
0.8857 |
0.8952 |
| H8 |
-2.2843 |
1.2926 |
-0.8952 |
|
-2.4707 |
0.8857 |
-0.8952 |
| H9 |
0.1042 |
0.9754 |
0.8899 |
|
-0.0631 |
0.9790 |
0.8899 |
| H10 |
0.1042 |
0.9754 |
-0.8899 |
|
-0.0631 |
0.9790 |
-0.8899 |
| H11 |
0.9283 |
-1.3834 |
-0.8812 |
|
1.1498 |
-1.2055 |
-0.8812 |
| H12 |
0.9283 |
-1.3834 |
0.8812 |
|
1.1498 |
-1.2055 |
0.8812 |
| H13 |
2.6505 |
0.4703 |
0.8868 |
|
2.5321 |
0.9138 |
0.8868 |
| H14 |
2.6505 |
0.4703 |
-0.8868 |
|
2.5321 |
0.9138 |
-0.8868 |
| H15 |
3.2352 |
-0.9467 |
0.0000 |
|
3.3490 |
-0.3832 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
| C1 |
|
1.4048 |
2.3403 |
3.6647 |
4.8617 |
1.0949 |
1.1038 |
1.1038 |
2.6012 |
2.6012 |
3.9294 |
3.9294 |
5.0502 |
5.0502 |
5.7775 |
| O2 |
1.4048 |
|
1.4107 |
2.3865 |
3.7496 |
2.0240 |
2.0804 |
2.0804 |
2.0681 |
2.0681 |
2.6096 |
2.6096 |
4.0907 |
4.0907 |
4.5533 |
| C3 |
2.3403 |
1.4107 |
|
1.5144 |
2.5232 |
3.2677 |
2.6371 |
2.6371 |
1.1067 |
1.1067 |
2.1353 |
2.1353 |
2.7987 |
2.7987 |
3.4764 |
| C4 |
3.6647 |
2.3865 |
1.5144 |
|
1.5232 |
4.4105 |
4.0267 |
4.0267 |
2.1643 |
2.1643 |
1.0985 |
1.0985 |
2.1796 |
2.1796 |
2.1724 |
| C5 |
4.8617 |
3.7496 |
2.5232 |
1.5232 |
| 5.7412 |
5.0563 |
5.0563 |
2.7747 |
2.7747 |
2.1646 |
2.1646 |
1.0985 |
1.0985 |
1.0966 |
| H6 |
1.0949 |
2.0240 |
3.2677 |
4.4105 |
5.7412 |
| 1.7895 |
1.7895 |
3.5903 |
3.5903 |
4.5250 |
4.5250 |
5.9879 |
5.9879 |
6.5761 |
| H7 |
1.1038 |
2.0804 |
2.6371 |
4.0267 |
5.0563 |
1.7895 |
| 1.7904 |
2.4095 |
2.9987 |
4.5428 |
4.1811 |
5.0029 |
5.3108 |
6.0234 |
| H8 |
1.1038 |
2.0804 |
2.6371 |
4.0267 |
5.0563 |
1.7895 |
1.7904 |
| 2.9987 |
2.4095 |
4.1811 |
4.5428 |
5.3108 |
5.0029 |
6.0234 |
| H9 |
2.6012 |
2.0681 |
1.1067 |
2.1643 |
2.7747 |
3.5903 |
2.4095 |
2.9987 |
| 1.7798 |
3.0627 |
2.4986 |
2.5960 |
3.1457 |
3.7801 |
| H10 |
2.6012 |
2.0681 |
1.1067 |
2.1643 |
2.7747 |
3.5903 |
2.9987 |
2.4095 |
1.7798 |
| 2.4986 |
3.0627 |
3.1457 |
2.5960 |
3.7801 |
| H11 |
3.9294 |
2.6096 |
2.1353 |
1.0985 |
2.1646 |
4.5250 |
4.5428 |
4.1811 |
3.0627 |
2.4986 |
| 1.7624 |
3.0867 |
2.5302 |
2.5078 |
| H12 |
3.9294 |
2.6096 |
2.1353 |
1.0985 |
2.1646 |
4.5250 |
4.1811 |
4.5428 |
2.4986 |
3.0627 |
1.7624 |
| 2.5302 |
3.0867 |
2.5078 |
| H13 |
5.0502 |
4.0907 |
2.7987 |
2.1796 |
1.0985 |
5.9879 |
5.0029 |
5.3108 |
2.5960 |
3.1457 |
3.0867 |
2.5302 |
| 1.7735 |
1.7709 |
| H14 |
5.0502 |
4.0907 |
2.7987 |
2.1796 |
1.0985 |
5.9879 |
5.3108 |
5.0029 |
3.1457 |
2.5960 |
2.5302 |
3.0867 |
1.7735 |
| 1.7709 |
| H15 |
5.7775 |
4.5533 |
3.4764 |
2.1724 |
1.0966 |
6.5761 |
6.0234 |
6.0234 |
3.7801 |
3.7801 |
2.5078 |
2.5078 |
1.7709 |
1.7709 |
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Maximum atom distance is 6.5761Å
between atoms H6 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O2 |
C3 |
112.445 |
|
O2 |
C3 |
C4 |
109.289 |
|
C3 |
C4 |
C5 |
112.325 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
H6 |
107.494 |
|
O2 |
C1 |
H7 |
111.493 |
|
O2 |
C1 |
H8 |
111.493 |
|
O2 |
C3 |
H9 |
109.887 |
|
O2 |
C3 |
H10 |
109.887 |
|
C3 |
C4 |
H11 |
108.567 |
|
C3 |
C4 |
H12 |
108.567 |
|
C4 |
C3 |
H9 |
110.355 |
|
C4 |
C3 |
H10 |
110.355 |
|
C4 |
C5 |
H13 |
111.444 |
|
C4 |
C5 |
H14 |
111.444 |
|
C4 |
C5 |
H15 |
110.986 |
|
C5 |
C4 |
H11 |
110.255 |
|
C5 |
C4 |
H12 |
110.255 |
|
H6 |
C1 |
H7 |
108.957 |
|
H6 |
C1 |
H8 |
108.957 |
|
H7 |
C1 |
H8 |
108.390 |
|
H9 |
C3 |
H10 |
107.045 |
|
H11 |
C4 |
H12 |
106.687 |
|
H13 |
C5 |
H14 |
107.654 |
|
H13 |
C5 |
H15 |
107.559 |
|
H14 |
C5 |
H15 |
107.559 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.