|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
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
wB97X-D/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-2.3098 |
0.6639 |
0.0000 |
|
-2.3912 |
0.2408 |
0.0000 |
| O2 |
-1.2694 |
-0.2742 |
0.0000 |
|
-1.2000 |
-0.4964 |
0.0000 |
| C3 |
0.0000 |
0.3303 |
0.0000 |
|
-0.0590 |
0.3250 |
0.0000 |
| C4 |
1.0627 |
-0.7551 |
0.0000 |
|
1.1805 |
-0.5532 |
0.0000 |
| C5 |
2.4765 |
-0.1772 |
0.0000 |
|
2.4684 |
0.2678 |
0.0000 |
| H6 |
-3.2510 |
0.1093 |
0.0000 |
|
-3.2182 |
-0.4729 |
0.0000 |
| H7 |
-2.2770 |
1.3102 |
0.8922 |
|
-2.4743 |
0.8826 |
0.8922 |
| H8 |
-2.2770 |
1.3102 |
-0.8922 |
|
-2.4743 |
0.8826 |
-0.8922 |
| H9 |
0.1164 |
0.9782 |
0.8875 |
|
-0.0602 |
0.9833 |
0.8875 |
| H10 |
0.1164 |
0.9782 |
-0.8875 |
|
-0.0602 |
0.9833 |
-0.8875 |
| H11 |
0.9105 |
-1.3901 |
-0.8800 |
|
1.1440 |
-1.2052 |
-0.8800 |
| H12 |
0.9105 |
-1.3901 |
0.8800 |
|
1.1440 |
-1.2052 |
0.8800 |
| H13 |
2.6516 |
0.4450 |
0.8852 |
|
2.5295 |
0.9112 |
0.8852 |
| H14 |
2.6516 |
0.4450 |
-0.8852 |
|
2.5295 |
0.9112 |
-0.8852 |
| H15 |
3.2264 |
-0.9738 |
0.0000 |
|
3.3484 |
-0.3821 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
| C1 |
|
1.4008 |
2.3337 |
3.6589 |
4.8596 |
1.0924 |
1.1022 |
1.1022 |
2.6024 |
2.6024 |
3.9196 |
3.9196 |
5.0444 |
5.0444 |
5.7733 |
| O2 |
1.4008 |
|
1.4060 |
2.3812 |
3.7472 |
2.0183 |
2.0788 |
2.0788 |
2.0679 |
2.0679 |
2.6022 |
2.6022 |
4.0835 |
4.0835 |
4.5499 |
| C3 |
2.3337 |
1.4060 |
|
1.5191 |
2.5280 |
3.2585 |
2.6345 |
2.6345 |
1.1049 |
1.1049 |
2.1362 |
2.1362 |
2.7978 |
2.7978 |
3.4800 |
| C4 |
3.6589 |
2.3812 |
1.5191 |
|
1.5273 |
4.3994 |
4.0268 |
4.0268 |
2.1651 |
2.1651 |
1.0958 |
1.0958 |
2.1791 |
2.1791 |
2.1747 |
| C5 |
4.8596 |
3.7472 |
2.5280 |
1.5273 |
| 5.7346 |
5.0600 |
5.0600 |
2.7736 |
2.7736 |
2.1675 |
2.1675 |
1.0961 |
1.0961 |
1.0940 |
| H6 |
1.0924 |
2.0183 |
3.2585 |
4.3994 |
5.7346 |
| 1.7852 |
1.7852 |
3.5891 |
3.5891 |
4.5100 |
4.5100 |
5.9780 |
5.9780 |
6.5673 |
| H7 |
1.1022 |
2.0788 |
2.6345 |
4.0268 |
5.0600 |
1.7852 |
| 1.7844 |
2.4162 |
3.0009 |
4.5379 |
4.1775 |
5.0039 |
5.3102 |
6.0249 |
| H8 |
1.1022 |
2.0788 |
2.6345 |
4.0268 |
5.0600 |
1.7852 |
1.7844 |
| 3.0009 |
2.4162 |
4.1775 |
4.5379 |
5.3102 |
5.0039 |
6.0249 |
| H9 |
2.6024 |
2.0679 |
1.1049 |
2.1651 |
2.7736 |
3.5891 |
2.4162 |
3.0009 |
| 1.7749 |
3.0600 |
2.4979 |
2.5907 |
3.1391 |
3.7776 |
| H10 |
2.6024 |
2.0679 |
1.1049 |
2.1651 |
2.7736 |
3.5891 |
3.0009 |
2.4162 |
1.7749 |
| 2.4979 |
3.0600 |
3.1391 |
2.5907 |
3.7776 |
| H11 |
3.9196 |
2.6022 |
2.1362 |
1.0958 |
2.1675 |
4.5100 |
4.5379 |
4.1775 |
3.0600 |
2.4979 |
| 1.7599 |
3.0846 |
2.5296 |
2.5122 |
| H12 |
3.9196 |
2.6022 |
2.1362 |
1.0958 |
2.1675 |
4.5100 |
4.1775 |
4.5379 |
2.4979 |
3.0600 |
1.7599 |
| 2.5296 |
3.0846 |
2.5122 |
| H13 |
5.0444 |
4.0835 |
2.7978 |
2.1791 |
1.0961 |
5.9780 |
5.0039 |
5.3102 |
2.5907 |
3.1391 |
3.0846 |
2.5296 |
| 1.7705 |
1.7683 |
| H14 |
5.0444 |
4.0835 |
2.7978 |
2.1791 |
1.0961 |
5.9780 |
5.3102 |
5.0039 |
3.1391 |
2.5907 |
2.5296 |
3.0846 |
1.7705 |
| 1.7683 |
| H15 |
5.7733 |
4.5499 |
3.4800 |
2.1747 |
1.0940 |
6.5673 |
6.0249 |
6.0249 |
3.7776 |
3.7776 |
2.5122 |
2.5122 |
1.7683 |
1.7683 |
|
Maximum atom distance is 6.5673Å
between atoms H6 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O2 |
C3 |
112.497 |
|
O2 |
C3 |
C4 |
108.930 |
|
C3 |
C4 |
C5 |
112.161 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
H6 |
107.453 |
|
O2 |
C1 |
H7 |
111.751 |
|
O2 |
C1 |
H8 |
111.751 |
|
O2 |
C3 |
H9 |
110.315 |
|
O2 |
C3 |
H10 |
110.315 |
|
C3 |
C4 |
H11 |
108.474 |
|
C3 |
C4 |
H12 |
108.474 |
|
C4 |
C3 |
H9 |
110.200 |
|
C4 |
C3 |
H10 |
110.200 |
|
C4 |
C5 |
H13 |
111.261 |
|
C4 |
C5 |
H14 |
111.261 |
|
C4 |
C5 |
H15 |
111.040 |
|
C5 |
C4 |
H11 |
110.358 |
|
C5 |
C4 |
H12 |
110.358 |
|
H6 |
C1 |
H7 |
108.865 |
|
H6 |
C1 |
H8 |
108.865 |
|
H7 |
C1 |
H8 |
108.089 |
|
H9 |
C3 |
H10 |
106.869 |
|
H11 |
C4 |
H12 |
106.842 |
|
H13 |
C5 |
H14 |
107.732 |
|
H13 |
C5 |
H15 |
107.687 |
|
H14 |
C5 |
H15 |
107.687 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.