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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
MP2/3-21G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-2.4174 |
0.4991 |
0.0000 |
|
-2.4558 |
0.2492 |
0.0000 |
| O2 |
-1.2565 |
-0.3986 |
0.0000 |
|
-1.2091 |
-0.5251 |
0.0000 |
| C3 |
0.0000 |
0.3618 |
0.0000 |
|
-0.0370 |
0.3599 |
0.0000 |
| C4 |
1.1326 |
-0.6742 |
0.0000 |
|
1.1956 |
-0.5548 |
0.0000 |
| C5 |
2.5252 |
0.0031 |
0.0000 |
|
2.5116 |
0.2614 |
0.0000 |
| H6 |
-3.2972 |
-0.1471 |
0.0000 |
|
-3.2649 |
-0.4836 |
0.0000 |
| H7 |
-2.4357 |
1.1420 |
0.8915 |
|
-2.5397 |
0.8869 |
0.8915 |
| H8 |
-2.4357 |
1.1420 |
-0.8915 |
|
-2.5397 |
0.8869 |
-0.8915 |
| H9 |
0.0688 |
1.0065 |
0.8908 |
|
-0.0345 |
1.0082 |
0.8908 |
| H10 |
0.0688 |
1.0065 |
-0.8908 |
|
-0.0345 |
1.0082 |
-0.8908 |
| H11 |
1.0133 |
-1.3082 |
-0.8844 |
|
1.1418 |
-1.1977 |
-0.8844 |
| H12 |
1.0133 |
-1.3082 |
0.8844 |
|
1.1418 |
-1.1977 |
0.8844 |
| H13 |
2.6461 |
0.6327 |
0.8888 |
|
2.5675 |
0.9000 |
0.8888 |
| H14 |
2.6461 |
0.6327 |
-0.8888 |
|
2.5675 |
0.9000 |
-0.8888 |
| H15 |
3.3213 |
-0.7482 |
0.0000 |
|
3.3804 |
-0.4046 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
| C1 |
|
1.4675 |
2.4213 |
3.7389 |
4.9674 |
1.0916 |
1.0993 |
1.0993 |
2.6893 |
2.6893 |
3.9772 |
3.9772 |
5.1427 |
5.1427 |
5.8726 |
| O2 |
1.4675 |
|
1.4686 |
2.4049 |
3.8029 |
2.0562 |
2.1352 |
2.1352 |
2.1270 |
2.1270 |
2.6003 |
2.6003 |
4.1332 |
4.1332 |
4.5910 |
| C3 |
2.4213 |
1.4686 |
|
1.5349 |
2.5505 |
3.3363 |
2.7085 |
2.7085 |
1.1018 |
1.1018 |
2.1443 |
2.1443 |
2.8045 |
2.8045 |
3.5018 |
| C4 |
3.7389 |
2.4049 |
1.5349 |
|
1.5485 |
4.4611 |
4.1020 |
4.1020 |
2.1794 |
2.1794 |
1.0947 |
1.0947 |
2.1883 |
2.1883 |
2.1899 |
| C5 |
4.9674 |
3.8029 |
2.5505 |
1.5485 |
| 5.8243 |
5.1674 |
5.1674 |
2.7990 |
2.7990 |
2.1880 |
2.1880 |
1.0959 |
1.0959 |
1.0946 |
| H6 |
1.0916 |
2.0562 |
3.3363 |
4.4611 |
5.8243 |
| 1.7885 |
1.7885 |
3.6680 |
3.6680 |
4.5510 |
4.5510 |
6.0598 |
6.0598 |
6.6457 |
| H7 |
1.0993 |
2.1352 |
2.7085 |
4.1020 |
5.1674 |
1.7885 |
| 1.7830 |
2.5082 |
3.0769 |
4.5884 |
4.2308 |
5.1073 |
5.4087 |
6.1246 |
| H8 |
1.0993 |
2.1352 |
2.7085 |
4.1020 |
5.1674 |
1.7885 |
1.7830 |
| 3.0769 |
2.5082 |
4.2308 |
4.5884 |
5.4087 |
5.1073 |
6.1246 |
| H9 |
2.6893 |
2.1270 |
1.1018 |
2.1794 |
2.7990 |
3.6680 |
2.5082 |
3.0769 |
| 1.7816 |
3.0662 |
2.5000 |
2.6043 |
3.1543 |
3.8015 |
| H10 |
2.6893 |
2.1270 |
1.1018 |
2.1794 |
2.7990 |
3.6680 |
3.0769 |
2.5082 |
1.7816 |
| 2.5000 |
3.0662 |
3.1543 |
2.6043 |
3.8015 |
| H11 |
3.9772 |
2.6003 |
2.1443 |
1.0947 |
2.1880 |
4.5510 |
4.5884 |
4.2308 |
3.0662 |
2.5000 |
| 1.7689 |
3.0947 |
2.5363 |
2.5342 |
| H12 |
3.9772 |
2.6003 |
2.1443 |
1.0947 |
2.1880 |
4.5510 |
4.2308 |
4.5884 |
2.5000 |
3.0662 |
1.7689 |
| 2.5363 |
3.0947 |
2.5342 |
| H13 |
5.1427 |
4.1332 |
2.8045 |
2.1883 |
1.0959 |
6.0598 |
5.1073 |
5.4087 |
2.6043 |
3.1543 |
3.0947 |
2.5363 |
| 1.7775 |
1.7756 |
| H14 |
5.1427 |
4.1332 |
2.8045 |
2.1883 |
1.0959 |
6.0598 |
5.4087 |
5.1073 |
3.1543 |
2.6043 |
2.5363 |
3.0947 |
1.7775 |
| 1.7756 |
| H15 |
5.8726 |
4.5910 |
3.5018 |
2.1899 |
1.0946 |
6.6457 |
6.1246 |
6.1246 |
3.8015 |
3.8015 |
2.5342 |
2.5342 |
1.7756 |
1.7756 |
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Maximum atom distance is 6.6457Å
between atoms H6 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O2 |
C3 |
111.103 |
|
O2 |
C3 |
C4 |
106.369 |
|
C3 |
C4 |
C5 |
111.616 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
H6 |
105.993 |
|
O2 |
C1 |
H7 |
111.773 |
|
O2 |
C1 |
H8 |
111.773 |
|
O2 |
C3 |
H9 |
110.879 |
|
O2 |
C3 |
H10 |
110.879 |
|
C3 |
C4 |
H11 |
108.087 |
|
C3 |
C4 |
H12 |
108.087 |
|
C4 |
C3 |
H9 |
110.417 |
|
C4 |
C3 |
H10 |
110.417 |
|
C4 |
C5 |
H13 |
110.520 |
|
C4 |
C5 |
H14 |
110.520 |
|
C4 |
C5 |
H15 |
110.721 |
|
C5 |
C4 |
H11 |
110.566 |
|
C5 |
C4 |
H12 |
110.566 |
|
H6 |
C1 |
H7 |
109.437 |
|
H6 |
C1 |
H8 |
109.437 |
|
H7 |
C1 |
H8 |
108.381 |
|
H9 |
C3 |
H10 |
107.902 |
|
H11 |
C4 |
H12 |
107.785 |
|
H13 |
C5 |
H14 |
108.391 |
|
H13 |
C5 |
H15 |
108.304 |
|
H14 |
C5 |
H15 |
108.304 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.