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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
TPSSh/6-31G(2df,p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-2.3216 |
0.6560 |
0.0000 |
|
2.3969 |
-0.2740 |
0.0000 |
| O2 |
-1.2723 |
-0.2859 |
0.0000 |
|
1.2097 |
0.4868 |
0.0000 |
| C3 |
0.0000 |
0.3348 |
0.0000 |
|
0.0539 |
-0.3304 |
0.0000 |
| C4 |
1.0694 |
-0.7496 |
0.0000 |
|
-1.1761 |
0.5678 |
0.0000 |
| C5 |
2.4862 |
-0.1675 |
0.0000 |
|
-2.4808 |
-0.2346 |
0.0000 |
| H6 |
-3.2599 |
0.0959 |
0.0000 |
|
3.2329 |
0.4297 |
0.0000 |
| H7 |
-2.2892 |
1.3023 |
0.8924 |
|
2.4688 |
-0.9171 |
0.8924 |
| H8 |
-2.2892 |
1.3023 |
-0.8924 |
|
2.4688 |
-0.9171 |
-0.8924 |
| H9 |
0.1083 |
0.9839 |
0.8876 |
|
0.0514 |
-0.9885 |
0.8876 |
| H10 |
0.1083 |
0.9839 |
-0.8876 |
|
0.0514 |
-0.9885 |
-0.8876 |
| H11 |
0.9189 |
-1.3857 |
-0.8797 |
|
-1.1298 |
1.2198 |
-0.8797 |
| H12 |
0.9189 |
-1.3857 |
0.8797 |
|
-1.1298 |
1.2198 |
0.8797 |
| H13 |
2.6603 |
0.4554 |
0.8848 |
|
-2.5524 |
-0.8774 |
0.8848 |
| H14 |
2.6603 |
0.4554 |
-0.8848 |
|
-2.5524 |
-0.8774 |
-0.8848 |
| H15 |
3.2372 |
-0.9632 |
0.0000 |
|
-3.3500 |
0.4299 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
| C1 |
|
1.4101 |
2.3438 |
3.6709 |
4.8779 |
1.0927 |
1.1023 |
1.1023 |
2.6077 |
2.6077 |
3.9298 |
3.9298 |
5.0639 |
5.0639 |
5.7899 |
| O2 |
1.4101 |
|
1.4156 |
2.3872 |
3.7604 |
2.0240 |
2.0863 |
2.0863 |
2.0752 |
2.0752 |
2.6047 |
2.6047 |
4.0985 |
4.0985 |
4.5600 |
| C3 |
2.3438 |
1.4156 |
|
1.5230 |
2.5365 |
3.2686 |
2.6406 |
2.6406 |
1.1050 |
1.1050 |
2.1397 |
2.1397 |
2.8062 |
2.8062 |
3.4877 |
| C4 |
3.6709 |
2.3872 |
1.5230 |
|
1.5318 |
4.4111 |
4.0357 |
4.0357 |
2.1718 |
2.1718 |
1.0960 |
1.0960 |
2.1831 |
2.1831 |
2.1782 |
| C5 |
4.8779 |
3.7604 |
2.5365 |
1.5318 |
| 5.7522 |
5.0755 |
5.0755 |
2.7871 |
2.7871 |
2.1713 |
2.1713 |
1.0960 |
1.0960 |
1.0941 |
| H6 |
1.0927 |
2.0240 |
3.2686 |
4.4111 |
5.7522 |
| 1.7872 |
1.7872 |
3.5946 |
3.5946 |
4.5201 |
4.5201 |
5.9967 |
5.9967 |
6.5828 |
| H7 |
1.1023 |
2.0863 |
2.6406 |
4.0357 |
5.0755 |
1.7872 |
| 1.7847 |
2.4185 |
3.0029 |
4.5450 |
4.1853 |
5.0214 |
5.3266 |
6.0390 |
| H8 |
1.1023 |
2.0863 |
2.6406 |
4.0357 |
5.0755 |
1.7872 |
1.7847 |
| 3.0029 |
2.4185 |
4.1853 |
4.5450 |
5.3266 |
5.0214 |
6.0390 |
| H9 |
2.6077 |
2.0752 |
1.1050 |
2.1718 |
2.7871 |
3.5946 |
2.4185 |
3.0029 |
| 1.7753 |
3.0652 |
2.5044 |
2.6061 |
3.1517 |
3.7906 |
| H10 |
2.6077 |
2.0752 |
1.1050 |
2.1718 |
2.7871 |
3.5946 |
3.0029 |
2.4185 |
1.7753 |
| 2.5044 |
3.0652 |
3.1517 |
2.6061 |
3.7906 |
| H11 |
3.9298 |
2.6047 |
2.1397 |
1.0960 |
2.1713 |
4.5201 |
4.5450 |
4.1853 |
3.0652 |
2.5044 |
| 1.7594 |
3.0880 |
2.5342 |
2.5153 |
| H12 |
3.9298 |
2.6047 |
2.1397 |
1.0960 |
2.1713 |
4.5201 |
4.1853 |
4.5450 |
2.5044 |
3.0652 |
1.7594 |
| 2.5342 |
3.0880 |
2.5153 |
| H13 |
5.0639 |
4.0985 |
2.8062 |
2.1831 |
1.0960 |
5.9967 |
5.0214 |
5.3266 |
2.6061 |
3.1517 |
3.0880 |
2.5342 |
| 1.7696 |
1.7687 |
| H14 |
5.0639 |
4.0985 |
2.8062 |
2.1831 |
1.0960 |
5.9967 |
5.3266 |
5.0214 |
3.1517 |
2.6061 |
2.5342 |
3.0880 |
1.7696 |
| 1.7687 |
| H15 |
5.7899 |
4.5600 |
3.4877 |
2.1782 |
1.0941 |
6.5828 |
6.0390 |
6.0390 |
3.7906 |
3.7906 |
2.5153 |
2.5153 |
1.7687 |
1.7687 |
|
Maximum atom distance is 6.5828Å
between atoms H6 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O2 |
C3 |
112.086 |
|
O2 |
C3 |
C4 |
108.598 |
|
C3 |
C4 |
C5 |
112.265 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
H6 |
107.254 |
|
O2 |
C1 |
H7 |
111.696 |
|
O2 |
C1 |
H8 |
111.696 |
|
O2 |
C3 |
H9 |
110.223 |
|
O2 |
C3 |
H10 |
110.223 |
|
C3 |
C4 |
H11 |
108.468 |
|
C3 |
C4 |
H12 |
108.468 |
|
C4 |
C3 |
H9 |
110.453 |
|
C4 |
C3 |
H10 |
110.453 |
|
C4 |
C5 |
H13 |
111.279 |
|
C4 |
C5 |
H14 |
111.279 |
|
C4 |
C5 |
H15 |
111.004 |
|
C5 |
C4 |
H11 |
110.343 |
|
C5 |
C4 |
H12 |
110.343 |
|
H6 |
C1 |
H7 |
109.015 |
|
H6 |
C1 |
H8 |
109.015 |
|
H7 |
C1 |
H8 |
108.110 |
|
H9 |
C3 |
H10 |
106.891 |
|
H11 |
C4 |
H12 |
106.773 |
|
H13 |
C5 |
H14 |
107.667 |
|
H13 |
C5 |
H15 |
107.720 |
|
H14 |
C5 |
H15 |
107.720 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.