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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
MP2/6-31G(2df,p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-2.2961 |
0.6736 |
0.0000 |
|
-2.3797 |
0.2508 |
0.0000 |
| O2 |
-1.2681 |
-0.2862 |
0.0000 |
|
-1.1962 |
-0.5090 |
0.0000 |
| C3 |
0.0000 |
0.3275 |
0.0000 |
|
-0.0587 |
0.3222 |
0.0000 |
| C4 |
1.0572 |
-0.7584 |
0.0000 |
|
1.1761 |
-0.5564 |
0.0000 |
| C5 |
2.4662 |
-0.1730 |
0.0000 |
|
2.4572 |
0.2722 |
0.0000 |
| H6 |
-3.2442 |
0.1373 |
0.0000 |
|
-3.2162 |
-0.4469 |
0.0000 |
| H7 |
-2.2499 |
1.3162 |
0.8886 |
|
-2.4496 |
0.8912 |
0.8886 |
| H8 |
-2.2499 |
1.3162 |
-0.8886 |
|
-2.4496 |
0.8912 |
-0.8886 |
| H9 |
0.1142 |
0.9725 |
0.8853 |
|
-0.0621 |
0.9772 |
0.8853 |
| H10 |
0.1142 |
0.9725 |
-0.8853 |
|
-0.0621 |
0.9772 |
-0.8853 |
| H11 |
0.9037 |
-1.3898 |
-0.8781 |
|
1.1384 |
-1.2052 |
-0.8781 |
| H12 |
0.9037 |
-1.3898 |
0.8781 |
|
1.1384 |
-1.2052 |
0.8781 |
| H13 |
2.6343 |
0.4484 |
0.8819 |
|
2.5111 |
0.9137 |
0.8819 |
| H14 |
2.6343 |
0.4484 |
-0.8819 |
|
2.5111 |
0.9137 |
-0.8819 |
| H15 |
3.2203 |
-0.9605 |
0.0000 |
|
3.3404 |
-0.3672 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
| C1 |
|
1.4065 |
2.3221 |
3.6463 |
4.8370 |
1.0893 |
1.0976 |
1.0976 |
2.5851 |
2.5851 |
3.9074 |
3.9074 |
5.0137 |
5.0137 |
5.7534 |
| O2 |
1.4065 |
|
1.4088 |
2.3727 |
3.7360 |
2.0210 |
2.0788 |
2.0788 |
2.0685 |
2.0685 |
2.5895 |
2.5895 |
4.0676 |
4.0676 |
4.5388 |
| C3 |
2.3221 |
1.4088 |
|
1.5155 |
2.5165 |
3.2498 |
2.6133 |
2.6133 |
1.1013 |
1.1013 |
2.1300 |
2.1300 |
2.7806 |
2.7806 |
3.4683 |
| C4 |
3.6463 |
2.3727 |
1.5155 |
|
1.5258 |
4.3937 |
4.0039 |
4.0039 |
2.1608 |
2.1608 |
1.0924 |
1.0924 |
2.1729 |
2.1729 |
2.1725 |
| C5 |
4.8370 |
3.7360 |
2.5165 |
1.5258 |
| 5.7189 |
5.0249 |
5.0249 |
2.7619 |
2.7619 |
2.1664 |
2.1664 |
1.0919 |
1.0919 |
1.0903 |
| H6 |
1.0893 |
2.0210 |
3.2498 |
4.3937 |
5.7189 |
| 1.7799 |
1.7799 |
3.5722 |
3.5722 |
4.5065 |
4.5065 |
5.9524 |
5.9524 |
6.5571 |
| H7 |
1.0976 |
2.0788 |
2.6133 |
4.0039 |
5.0249 |
1.7799 |
| 1.7772 |
2.3890 |
2.9756 |
4.5155 |
4.1555 |
4.9607 |
5.2672 |
5.9914 |
| H8 |
1.0976 |
2.0788 |
2.6133 |
4.0039 |
5.0249 |
1.7799 |
1.7772 |
| 2.9756 |
2.3890 |
4.1555 |
4.5155 |
5.2672 |
4.9607 |
5.9914 |
| H9 |
2.5851 |
2.0685 |
1.1013 |
2.1608 |
2.7619 |
3.5722 |
2.3890 |
2.9756 |
| 1.7706 |
3.0518 |
2.4908 |
2.5740 |
3.1222 |
3.7641 |
| H10 |
2.5851 |
2.0685 |
1.1013 |
2.1608 |
2.7619 |
3.5722 |
2.9756 |
2.3890 |
1.7706 |
| 2.4908 |
3.0518 |
3.1222 |
2.5740 |
3.7641 |
| H11 |
3.9074 |
2.5895 |
2.1300 |
1.0924 |
2.1664 |
4.5065 |
4.5155 |
4.1555 |
3.0518 |
2.4908 |
| 1.7562 |
3.0776 |
2.5247 |
2.5144 |
| H12 |
3.9074 |
2.5895 |
2.1300 |
1.0924 |
2.1664 |
4.5065 |
4.1555 |
4.5155 |
2.4908 |
3.0518 |
1.7562 |
| 2.5247 |
3.0776 |
2.5144 |
| H13 |
5.0137 |
4.0676 |
2.7806 |
2.1729 |
1.0919 |
5.9524 |
4.9607 |
5.2672 |
2.5740 |
3.1222 |
3.0776 |
2.5247 |
| 1.7638 |
1.7625 |
| H14 |
5.0137 |
4.0676 |
2.7806 |
2.1729 |
1.0919 |
5.9524 |
5.2672 |
4.9607 |
3.1222 |
2.5740 |
2.5247 |
3.0776 |
1.7638 |
| 1.7625 |
| H15 |
5.7534 |
4.5388 |
3.4683 |
2.1725 |
1.0903 |
6.5571 |
5.9914 |
5.9914 |
3.7641 |
3.7641 |
2.5144 |
2.5144 |
1.7625 |
1.7625 |
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Maximum atom distance is 6.5571Å
between atoms H6 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O2 |
C3 |
111.140 |
|
O2 |
C3 |
C4 |
108.408 |
|
C3 |
C4 |
C5 |
111.672 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
H6 |
107.472 |
|
O2 |
C1 |
H7 |
111.642 |
|
O2 |
C1 |
H8 |
111.642 |
|
O2 |
C3 |
H9 |
110.395 |
|
O2 |
C3 |
H10 |
110.395 |
|
C3 |
C4 |
H11 |
108.429 |
|
C3 |
C4 |
H12 |
108.429 |
|
C4 |
C3 |
H9 |
110.323 |
|
C4 |
C3 |
H10 |
110.323 |
|
C4 |
C5 |
H13 |
111.131 |
|
C4 |
C5 |
H14 |
111.131 |
|
C4 |
C5 |
H15 |
111.197 |
|
C5 |
C4 |
H11 |
110.582 |
|
C5 |
C4 |
H12 |
110.582 |
|
H6 |
C1 |
H7 |
108.957 |
|
H6 |
C1 |
H8 |
108.957 |
|
H7 |
C1 |
H8 |
108.113 |
|
H9 |
C3 |
H10 |
107.001 |
|
H11 |
C4 |
H12 |
106.993 |
|
H13 |
C5 |
H14 |
107.746 |
|
H13 |
C5 |
H15 |
107.735 |
|
H14 |
C5 |
H15 |
107.735 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.