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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
QCISD/cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-2.3104 |
0.6827 |
0.0000 |
|
-2.3965 |
0.2462 |
0.0000 |
| O2 |
-1.2763 |
-0.2768 |
0.0000 |
|
-1.2037 |
-0.5069 |
0.0000 |
| C3 |
0.0000 |
0.3328 |
0.0000 |
|
-0.0612 |
0.3271 |
0.0000 |
| C4 |
1.0608 |
-0.7623 |
0.0000 |
|
1.1830 |
-0.5542 |
0.0000 |
| C5 |
2.4843 |
-0.1916 |
0.0000 |
|
2.4772 |
0.2686 |
0.0000 |
| H6 |
-3.2689 |
0.1383 |
0.0000 |
|
-3.2386 |
-0.4653 |
0.0000 |
| H7 |
-2.2677 |
1.3346 |
0.8992 |
|
-2.4745 |
0.8947 |
0.8992 |
| H8 |
-2.2677 |
1.3346 |
-0.8992 |
|
-2.4745 |
0.8947 |
-0.8992 |
| H9 |
0.1200 |
0.9852 |
0.8954 |
|
-0.0632 |
0.9904 |
0.8954 |
| H10 |
0.1200 |
0.9852 |
-0.8954 |
|
-0.0632 |
0.9904 |
-0.8954 |
| H11 |
0.9010 |
-1.4022 |
-0.8881 |
|
1.1435 |
-1.2126 |
-0.8881 |
| H12 |
0.9010 |
-1.4022 |
0.8881 |
|
1.1435 |
-1.2126 |
0.8881 |
| H13 |
2.6635 |
0.4358 |
0.8935 |
|
2.5379 |
0.9182 |
0.8935 |
| H14 |
2.6635 |
0.4358 |
-0.8935 |
|
2.5379 |
0.9182 |
-0.8935 |
| H15 |
3.2373 |
-0.9993 |
0.0000 |
|
3.3659 |
-0.3869 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
| C1 |
|
1.4107 |
2.3367 |
3.6679 |
4.8738 |
1.1023 |
1.1115 |
1.1115 |
2.6077 |
2.6077 |
3.9305 |
3.9305 |
5.0595 |
5.0595 |
5.7971 |
| O2 |
1.4107 |
|
1.4145 |
2.3871 |
3.7617 |
2.0353 |
2.0948 |
2.0948 |
2.0843 |
2.0843 |
2.6069 |
2.6069 |
4.1023 |
4.1023 |
4.5711 |
| C3 |
2.3367 |
1.4145 |
|
1.5247 |
2.5391 |
3.2747 |
2.6372 |
2.6372 |
1.1143 |
1.1143 |
2.1472 |
2.1472 |
2.8113 |
2.8113 |
3.5007 |
| C4 |
3.6679 |
2.3871 |
1.5247 |
|
1.5337 |
4.4224 |
4.0355 |
4.0355 |
2.1773 |
2.1773 |
1.1062 |
1.1062 |
2.1914 |
2.1914 |
2.1894 |
| C5 |
4.8738 |
3.7617 |
2.5391 |
1.5337 |
| 5.7627 |
5.0715 |
5.0715 |
2.7886 |
2.7886 |
2.1821 |
2.1821 |
1.1064 |
1.1064 |
1.1043 |
| H6 |
1.1023 |
2.0353 |
3.2747 |
4.4224 |
5.7627 |
| 1.8006 |
1.8006 |
3.6061 |
3.6061 |
4.5332 |
4.5332 |
6.0067 |
6.0067 |
6.6049 |
| H7 |
1.1115 |
2.0948 |
2.6372 |
4.0355 |
5.0715 |
1.8006 |
| 1.7985 |
2.4132 |
3.0073 |
4.5525 |
4.1870 |
5.0124 |
5.3234 |
6.0466 |
| H8 |
1.1115 |
2.0948 |
2.6372 |
4.0355 |
5.0715 |
1.8006 |
1.7985 |
| 3.0073 |
2.4132 |
4.1870 |
4.5525 |
5.3234 |
5.0124 |
6.0466 |
| H9 |
2.6077 |
2.0843 |
1.1143 |
2.1773 |
2.7886 |
3.6061 |
2.4132 |
3.0073 |
| 1.7907 |
3.0806 |
2.5119 |
2.6021 |
3.1577 |
3.8023 |
| H10 |
2.6077 |
2.0843 |
1.1143 |
2.1773 |
2.7886 |
3.6061 |
3.0073 |
2.4132 |
1.7907 |
| 2.5119 |
3.0806 |
3.1577 |
2.6021 |
3.8023 |
| H11 |
3.9305 |
2.6069 |
2.1472 |
1.1062 |
2.1821 |
4.5332 |
4.5525 |
4.1870 |
3.0806 |
2.5119 |
| 1.7761 |
3.1079 |
2.5465 |
2.5317 |
| H12 |
3.9305 |
2.6069 |
2.1472 |
1.1062 |
2.1821 |
4.5332 |
4.1870 |
4.5525 |
2.5119 |
3.0806 |
1.7761 |
| 2.5465 |
3.1079 |
2.5317 |
| H13 |
5.0595 |
4.1023 |
2.8113 |
2.1914 |
1.1064 |
6.0067 |
5.0124 |
5.3234 |
2.6021 |
3.1577 |
3.1079 |
2.5465 |
| 1.7871 |
1.7853 |
| H14 |
5.0595 |
4.1023 |
2.8113 |
2.1914 |
1.1064 |
6.0067 |
5.3234 |
5.0124 |
3.1577 |
2.6021 |
2.5465 |
3.1079 |
1.7871 |
| 1.7853 |
| H15 |
5.7971 |
4.5711 |
3.5007 |
2.1894 |
1.1043 |
6.6049 |
6.0466 |
6.0466 |
3.8023 |
3.8023 |
2.5317 |
2.5317 |
1.7853 |
1.7853 |
|
Maximum atom distance is 6.6049Å
between atoms H6 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O2 |
C3 |
111.610 |
|
O2 |
C3 |
C4 |
108.560 |
|
C3 |
C4 |
C5 |
112.241 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
H6 |
107.543 |
|
O2 |
C1 |
H7 |
111.764 |
|
O2 |
C1 |
H8 |
111.764 |
|
O2 |
C3 |
H9 |
110.459 |
|
O2 |
C3 |
H10 |
110.459 |
|
C3 |
C4 |
H11 |
108.356 |
|
C3 |
C4 |
H12 |
108.356 |
|
C4 |
C3 |
H9 |
110.216 |
|
C4 |
C3 |
H10 |
110.216 |
|
C4 |
C5 |
H13 |
111.182 |
|
C4 |
C5 |
H14 |
111.182 |
|
C4 |
C5 |
H15 |
111.143 |
|
C5 |
C4 |
H11 |
110.452 |
|
C5 |
C4 |
H12 |
110.452 |
|
H6 |
C1 |
H7 |
108.848 |
|
H6 |
C1 |
H8 |
108.848 |
|
H7 |
C1 |
H8 |
108.006 |
|
H9 |
C3 |
H10 |
106.932 |
|
H11 |
C4 |
H12 |
106.798 |
|
H13 |
C5 |
H14 |
107.727 |
|
H13 |
C5 |
H15 |
107.719 |
|
H14 |
C5 |
H15 |
107.719 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.