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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
BLYP/6-31G(2df,p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-2.3501 |
0.6421 |
0.0000 |
|
-2.4243 |
0.2407 |
0.0000 |
| O2 |
-1.2798 |
-0.2936 |
0.0000 |
|
-1.2128 |
-0.5031 |
0.0000 |
| C3 |
0.0000 |
0.3403 |
0.0000 |
|
-0.0568 |
0.3355 |
0.0000 |
| C4 |
1.0843 |
-0.7442 |
0.0000 |
|
1.1933 |
-0.5527 |
0.0000 |
| C5 |
2.5097 |
-0.1565 |
0.0000 |
|
2.5006 |
0.2647 |
0.0000 |
| H6 |
-3.2867 |
0.0653 |
0.0000 |
|
-3.2514 |
-0.4843 |
0.0000 |
| H7 |
-2.3313 |
1.2952 |
0.8973 |
|
-2.5148 |
0.8879 |
0.8973 |
| H8 |
-2.3313 |
1.2952 |
-0.8973 |
|
-2.5148 |
0.8879 |
-0.8973 |
| H9 |
0.1061 |
0.9959 |
0.8927 |
|
-0.0617 |
0.9997 |
0.8927 |
| H10 |
0.1061 |
0.9959 |
-0.8927 |
|
-0.0617 |
0.9997 |
-0.8927 |
| H11 |
0.9357 |
-1.3870 |
-0.8840 |
|
1.1541 |
-1.2113 |
-0.8840 |
| H12 |
0.9357 |
-1.3870 |
0.8840 |
|
1.1541 |
-1.2113 |
0.8840 |
| H13 |
2.6872 |
0.4705 |
0.8894 |
|
2.5710 |
0.9125 |
0.8894 |
| H14 |
2.6872 |
0.4705 |
-0.8894 |
|
2.5710 |
0.9125 |
-0.8894 |
| H15 |
3.2661 |
-0.9560 |
0.0000 |
|
3.3799 |
-0.3974 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
| C1 |
|
1.4216 |
2.3694 |
3.7036 |
4.9249 |
1.0999 |
1.1100 |
1.1100 |
2.6372 |
2.6372 |
3.9616 |
3.9616 |
5.1181 |
5.1181 |
5.8391 |
| O2 |
1.4216 |
|
1.4281 |
2.4066 |
3.7919 |
2.0387 |
2.1060 |
2.1060 |
2.0929 |
2.0929 |
2.6239 |
2.6239 |
4.1366 |
4.1366 |
4.5939 |
| C3 |
2.3694 |
1.4281 |
|
1.5335 |
2.5584 |
3.2981 |
2.6744 |
2.6744 |
1.1127 |
1.1127 |
2.1541 |
2.1541 |
2.8336 |
2.8336 |
3.5139 |
| C4 |
3.7036 |
2.4066 |
1.5335 |
|
1.5418 |
4.4453 |
4.0781 |
4.0781 |
2.1867 |
2.1867 |
1.1030 |
1.1030 |
2.1990 |
2.1990 |
2.1920 |
| C5 |
4.9249 |
3.7919 |
2.5584 |
1.5418 |
| 5.8006 |
5.1330 |
5.1330 |
2.8111 |
2.8111 |
2.1847 |
2.1847 |
1.1025 |
1.1025 |
1.1007 |
| H6 |
1.0999 |
2.0387 |
3.2981 |
4.4453 |
5.8006 |
| 1.7974 |
1.7974 |
3.6295 |
3.6295 |
4.5518 |
4.5518 |
6.0533 |
6.0533 |
6.6319 |
| H7 |
1.1100 |
2.1060 |
2.6744 |
4.0781 |
5.1330 |
1.7974 |
| 1.7947 |
2.4557 |
3.0388 |
4.5870 |
4.2270 |
5.0858 |
5.3906 |
6.0995 |
| H8 |
1.1100 |
2.1060 |
2.6744 |
4.0781 |
5.1330 |
1.7974 |
1.7947 |
| 3.0388 |
2.4557 |
4.2270 |
4.5870 |
5.3906 |
5.0858 |
6.0995 |
| H9 |
2.6372 |
2.0929 |
1.1127 |
2.1867 |
2.8111 |
3.6295 |
2.4557 |
3.0388 |
| 1.7854 |
3.0859 |
2.5232 |
2.6341 |
3.1803 |
3.8201 |
| H10 |
2.6372 |
2.0929 |
1.1127 |
2.1867 |
2.8111 |
3.6295 |
3.0388 |
2.4557 |
1.7854 |
| 2.5232 |
3.0859 |
3.1803 |
2.6341 |
3.8201 |
| H11 |
3.9616 |
2.6239 |
2.1541 |
1.1030 |
2.1847 |
4.5518 |
4.5870 |
4.2270 |
3.0859 |
2.5232 |
| 1.7680 |
3.1085 |
2.5530 |
2.5294 |
| H12 |
3.9616 |
2.6239 |
2.1541 |
1.1030 |
2.1847 |
4.5518 |
4.2270 |
4.5870 |
2.5232 |
3.0859 |
1.7680 |
| 2.5530 |
3.1085 |
2.5294 |
| H13 |
5.1181 |
4.1366 |
2.8336 |
2.1990 |
1.1025 |
6.0533 |
5.0858 |
5.3906 |
2.6341 |
3.1803 |
3.1085 |
2.5530 |
| 1.7788 |
1.7779 |
| H14 |
5.1181 |
4.1366 |
2.8336 |
2.1990 |
1.1025 |
6.0533 |
5.3906 |
5.0858 |
3.1803 |
2.6341 |
2.5530 |
3.1085 |
1.7788 |
| 1.7779 |
| H15 |
5.8391 |
4.5939 |
3.5139 |
2.1920 |
1.1007 |
6.6319 |
6.0995 |
6.0995 |
3.8201 |
3.8201 |
2.5294 |
2.5294 |
1.7779 |
1.7779 |
|
Maximum atom distance is 6.6319Å
between atoms H6 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O2 |
C3 |
112.491 |
|
O2 |
C3 |
C4 |
108.649 |
|
C3 |
C4 |
C5 |
112.590 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
H6 |
107.214 |
|
O2 |
C1 |
H7 |
111.997 |
|
O2 |
C1 |
H8 |
111.997 |
|
O2 |
C3 |
H9 |
110.301 |
|
O2 |
C3 |
H10 |
110.301 |
|
C3 |
C4 |
H11 |
108.470 |
|
C3 |
C4 |
H12 |
108.470 |
|
C4 |
C3 |
H9 |
110.446 |
|
C4 |
C3 |
H10 |
110.446 |
|
C4 |
C5 |
H13 |
111.445 |
|
C4 |
C5 |
H14 |
111.445 |
|
C4 |
C5 |
H15 |
111.005 |
|
C5 |
C4 |
H11 |
110.286 |
|
C5 |
C4 |
H12 |
110.286 |
|
H6 |
C1 |
H7 |
108.840 |
|
H6 |
C1 |
H8 |
108.840 |
|
H7 |
C1 |
H8 |
107.877 |
|
H9 |
C3 |
H10 |
106.696 |
|
H11 |
C4 |
H12 |
106.529 |
|
H13 |
C5 |
H14 |
107.544 |
|
H13 |
C5 |
H15 |
107.604 |
|
H14 |
C5 |
H15 |
107.604 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.