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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
HF/6-31G(2df,p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-2.3166 |
0.6424 |
0.0000 |
|
2.3921 |
-0.2394 |
0.0000 |
| O2 |
-1.2586 |
-0.2555 |
0.0000 |
|
1.1969 |
0.4656 |
0.0000 |
| C3 |
0.0000 |
0.3393 |
0.0000 |
|
0.0576 |
-0.3344 |
0.0000 |
| C4 |
1.0601 |
-0.7477 |
0.0000 |
|
-1.1717 |
0.5568 |
0.0000 |
| C5 |
2.4783 |
-0.1809 |
0.0000 |
|
-2.4730 |
-0.2428 |
0.0000 |
| H6 |
-3.2366 |
0.0711 |
0.0000 |
|
3.2017 |
0.4799 |
0.0000 |
| H7 |
-2.3019 |
1.2814 |
0.8833 |
|
2.4862 |
-0.8716 |
0.8833 |
| H8 |
-2.3019 |
1.2814 |
-0.8833 |
|
2.4862 |
-0.8716 |
-0.8833 |
| H9 |
0.1157 |
0.9788 |
0.8782 |
|
0.0523 |
-0.9842 |
0.8782 |
| H10 |
0.1157 |
0.9788 |
-0.8782 |
|
0.0523 |
-0.9842 |
-0.8782 |
| H11 |
0.9083 |
-1.3778 |
-0.8720 |
|
-1.1292 |
1.2035 |
-0.8720 |
| H12 |
0.9083 |
-1.3778 |
0.8720 |
|
-1.1292 |
1.2035 |
0.8720 |
| H13 |
2.6585 |
0.4343 |
0.8779 |
|
-2.5460 |
-0.8797 |
0.8779 |
| H14 |
2.6585 |
0.4343 |
-0.8779 |
|
-2.5460 |
-0.8797 |
-0.8779 |
| H15 |
3.2140 |
-0.9786 |
0.0000 |
|
-3.3335 |
0.4183 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
| C1 |
|
1.3876 |
2.3364 |
3.6517 |
4.8651 |
1.0829 |
1.0903 |
1.0903 |
2.6078 |
2.6078 |
3.9040 |
3.9040 |
5.0562 |
5.0562 |
5.7632 |
| O2 |
1.3876 |
|
1.3921 |
2.3704 |
3.7377 |
2.0048 |
2.0568 |
2.0568 |
2.0453 |
2.0453 |
2.5914 |
2.5914 |
4.0731 |
4.0731 |
4.5307 |
| C3 |
2.3364 |
1.3921 |
|
1.5184 |
2.5323 |
3.2477 |
2.6394 |
2.6394 |
1.0925 |
1.0925 |
2.1293 |
2.1293 |
2.8013 |
2.8013 |
3.4737 |
| C4 |
3.6517 |
2.3704 |
1.5184 |
|
1.5273 |
4.3741 |
4.0250 |
4.0250 |
2.1550 |
2.1550 |
1.0865 |
1.0865 |
2.1731 |
2.1731 |
2.1662 |
| C5 |
4.8651 |
3.7377 |
2.5323 |
1.5273 |
| 5.7205 |
5.0763 |
5.0763 |
2.7746 |
2.7746 |
2.1583 |
2.1583 |
1.0870 |
1.0870 |
1.0852 |
| H6 |
1.0829 |
2.0048 |
3.2477 |
4.3741 |
5.7205 |
| 1.7660 |
1.7660 |
3.5823 |
3.5823 |
4.4766 |
4.4766 |
5.9712 |
5.9712 |
6.5355 |
| H7 |
1.0903 |
2.0568 |
2.6394 |
4.0250 |
5.0763 |
1.7660 |
| 1.7666 |
2.4364 |
3.0065 |
4.5230 |
4.1686 |
5.0322 |
5.3315 |
6.0260 |
| H8 |
1.0903 |
2.0568 |
2.6394 |
4.0250 |
5.0763 |
1.7660 |
1.7666 |
| 3.0065 |
2.4364 |
4.1686 |
4.5230 |
5.3315 |
5.0322 |
6.0260 |
| H9 |
2.6078 |
2.0453 |
1.0925 |
2.1550 |
2.7746 |
3.5823 |
2.4364 |
3.0065 |
| 1.7565 |
3.0406 |
2.4864 |
2.6004 |
3.1379 |
3.7686 |
| H10 |
2.6078 |
2.0453 |
1.0925 |
2.1550 |
2.7746 |
3.5823 |
3.0065 |
2.4364 |
1.7565 |
| 2.4864 |
3.0406 |
3.1379 |
2.6004 |
3.7686 |
| H11 |
3.9040 |
2.5914 |
2.1293 |
1.0865 |
2.1583 |
4.4766 |
4.5230 |
4.1686 |
3.0406 |
2.4864 |
| 1.7439 |
3.0674 |
2.5193 |
2.4972 |
| H12 |
3.9040 |
2.5914 |
2.1293 |
1.0865 |
2.1583 |
4.4766 |
4.1686 |
4.5230 |
2.4864 |
3.0406 |
1.7439 |
| 2.5193 |
3.0674 |
2.4972 |
| H13 |
5.0562 |
4.0731 |
2.8013 |
2.1731 |
1.0870 |
5.9712 |
5.0322 |
5.3315 |
2.6004 |
3.1379 |
3.0674 |
2.5193 |
| 1.7557 |
1.7537 |
| H14 |
5.0562 |
4.0731 |
2.8013 |
2.1731 |
1.0870 |
5.9712 |
5.3315 |
5.0322 |
3.1379 |
2.6004 |
2.5193 |
3.0674 |
1.7557 |
| 1.7537 |
| H15 |
5.7632 |
4.5307 |
3.4737 |
2.1662 |
1.0852 |
6.5355 |
6.0260 |
6.0260 |
3.7686 |
3.7686 |
2.4972 |
2.4972 |
1.7537 |
1.7537 |
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Maximum atom distance is 6.5355Å
between atoms H6 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O2 |
C3 |
114.389 |
|
O2 |
C3 |
C4 |
108.988 |
|
C3 |
C4 |
C5 |
112.495 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
H6 |
107.845 |
|
O2 |
C1 |
H7 |
111.650 |
|
O2 |
C1 |
H8 |
111.650 |
|
O2 |
C3 |
H9 |
110.230 |
|
O2 |
C3 |
H10 |
110.230 |
|
C3 |
C4 |
H11 |
108.519 |
|
C3 |
C4 |
H12 |
108.519 |
|
C4 |
C3 |
H9 |
110.191 |
|
C4 |
C3 |
H10 |
110.191 |
|
C4 |
C5 |
H13 |
111.342 |
|
C4 |
C5 |
H14 |
111.342 |
|
C4 |
C5 |
H15 |
110.893 |
|
C5 |
C4 |
H11 |
110.184 |
|
C5 |
C4 |
H12 |
110.184 |
|
H6 |
C1 |
H7 |
108.702 |
|
H6 |
C1 |
H8 |
108.702 |
|
H7 |
C1 |
H8 |
108.216 |
|
H9 |
C3 |
H10 |
106.999 |
|
H11 |
C4 |
H12 |
106.752 |
|
H13 |
C5 |
H14 |
107.728 |
|
H13 |
C5 |
H15 |
107.681 |
|
H14 |
C5 |
H15 |
107.681 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.