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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
PBE1PBE/cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-2.3054 |
0.6609 |
0.0000 |
|
-2.3863 |
0.2387 |
0.0000 |
| O2 |
-1.2666 |
-0.2753 |
0.0000 |
|
-1.1971 |
-0.4970 |
0.0000 |
| C3 |
0.0000 |
0.3308 |
0.0000 |
|
-0.0591 |
0.3254 |
0.0000 |
| C4 |
1.0612 |
-0.7487 |
0.0000 |
|
1.1778 |
-0.5472 |
0.0000 |
| C5 |
2.4718 |
-0.1810 |
0.0000 |
|
2.4644 |
0.2632 |
0.0000 |
| H6 |
-3.2540 |
0.1063 |
0.0000 |
|
-3.2207 |
-0.4764 |
0.0000 |
| H7 |
-2.2760 |
1.3136 |
0.8959 |
|
-2.4740 |
0.8861 |
0.8959 |
| H8 |
-2.2760 |
1.3136 |
-0.8959 |
|
-2.4740 |
0.8861 |
-0.8959 |
| H9 |
0.1162 |
0.9855 |
0.8912 |
|
-0.0616 |
0.9904 |
0.8912 |
| H10 |
0.1162 |
0.9855 |
-0.8912 |
|
-0.0616 |
0.9904 |
-0.8912 |
| H11 |
0.9029 |
-1.3903 |
-0.8828 |
|
1.1366 |
-1.2067 |
-0.8828 |
| H12 |
0.9029 |
-1.3903 |
0.8828 |
|
1.1366 |
-1.2067 |
0.8828 |
| H13 |
2.6551 |
0.4449 |
0.8886 |
|
2.5330 |
0.9118 |
0.8886 |
| H14 |
2.6551 |
0.4449 |
-0.8886 |
|
2.5330 |
0.9118 |
-0.8886 |
| H15 |
3.2246 |
-0.9831 |
0.0000 |
|
3.3483 |
-0.3915 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
| C1 |
|
1.3985 |
2.3289 |
3.6498 |
4.8508 |
1.0989 |
1.1088 |
1.1088 |
2.6007 |
2.6007 |
3.9089 |
3.9089 |
5.0441 |
5.0441 |
5.7692 |
| O2 |
1.3985 |
|
1.4041 |
2.3754 |
3.7395 |
2.0238 |
2.0847 |
2.0847 |
2.0726 |
2.0726 |
2.5940 |
2.5940 |
4.0851 |
4.0851 |
4.5466 |
| C3 |
2.3289 |
1.4041 |
|
1.5137 |
2.5242 |
3.2618 |
2.6361 |
2.6361 |
1.1119 |
1.1119 |
2.1346 |
2.1346 |
2.8022 |
2.8022 |
3.4820 |
| C4 |
3.6498 |
2.3754 |
1.5137 |
|
1.5205 |
4.3991 |
4.0240 |
4.0240 |
2.1667 |
2.1667 |
1.1027 |
1.1027 |
2.1806 |
2.1806 |
2.1760 |
| C5 |
4.8508 |
3.7395 |
2.5242 |
1.5205 |
| 5.7330 |
5.0575 |
5.0575 |
2.7755 |
2.7755 |
2.1687 |
2.1687 |
1.1023 |
1.1023 |
1.1000 |
| H6 |
1.0989 |
2.0238 |
3.2618 |
4.3991 |
5.7330 |
| 1.7935 |
1.7935 |
3.5952 |
3.5952 |
4.5055 |
4.5055 |
5.9852 |
5.9852 |
6.5696 |
| H7 |
1.1088 |
2.0847 |
2.6361 |
4.0240 |
5.0575 |
1.7935 |
| 1.7918 |
2.4146 |
3.0040 |
4.5365 |
4.1733 |
5.0071 |
5.3156 |
6.0277 |
| H8 |
1.1088 |
2.0847 |
2.6361 |
4.0240 |
5.0575 |
1.7935 |
1.7918 |
| 3.0040 |
2.4146 |
4.1733 |
4.5365 |
5.3156 |
5.0071 |
6.0277 |
| H9 |
2.6007 |
2.0726 |
1.1119 |
2.1667 |
2.7755 |
3.5952 |
2.4146 |
3.0040 |
| 1.7824 |
3.0676 |
2.5026 |
2.5958 |
3.1474 |
3.7857 |
| H10 |
2.6007 |
2.0726 |
1.1119 |
2.1667 |
2.7755 |
3.5952 |
3.0040 |
2.4146 |
1.7824 |
| 2.5026 |
3.0676 |
3.1474 |
2.5958 |
3.7857 |
| H11 |
3.9089 |
2.5940 |
2.1346 |
1.1027 |
2.1687 |
4.5055 |
4.5365 |
4.1733 |
3.0676 |
2.5026 |
| 1.7657 |
3.0946 |
2.5374 |
2.5170 |
| H12 |
3.9089 |
2.5940 |
2.1346 |
1.1027 |
2.1687 |
4.5055 |
4.1733 |
4.5365 |
2.5026 |
3.0676 |
1.7657 |
| 2.5374 |
3.0946 |
2.5170 |
| H13 |
5.0441 |
4.0851 |
2.8022 |
2.1806 |
1.1023 |
5.9852 |
5.0071 |
5.3156 |
2.5958 |
3.1474 |
3.0946 |
2.5374 |
| 1.7773 |
1.7757 |
| H14 |
5.0441 |
4.0851 |
2.8022 |
2.1806 |
1.1023 |
5.9852 |
5.3156 |
5.0071 |
3.1474 |
2.5958 |
2.5374 |
3.0946 |
1.7773 |
| 1.7757 |
| H15 |
5.7692 |
4.5466 |
3.4820 |
2.1760 |
1.1000 |
6.5696 |
6.0277 |
6.0277 |
3.7857 |
3.7857 |
2.5170 |
2.5170 |
1.7757 |
1.7757 |
|
Maximum atom distance is 6.5696Å
between atoms H6 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O2 |
C3 |
112.403 |
|
O2 |
C3 |
C4 |
108.940 |
|
C3 |
C4 |
C5 |
112.588 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
H6 |
107.662 |
|
O2 |
C1 |
H7 |
111.986 |
|
O2 |
C1 |
H8 |
111.986 |
|
O2 |
C3 |
H9 |
110.391 |
|
O2 |
C3 |
H10 |
110.391 |
|
C3 |
C4 |
H11 |
108.314 |
|
C3 |
C4 |
H12 |
108.314 |
|
C4 |
C3 |
H9 |
110.282 |
|
C4 |
C3 |
H10 |
110.282 |
|
C4 |
C5 |
H13 |
111.488 |
|
C4 |
C5 |
H14 |
111.488 |
|
C4 |
C5 |
H15 |
111.264 |
|
C5 |
C4 |
H11 |
110.511 |
|
C5 |
C4 |
H12 |
110.511 |
|
H6 |
C1 |
H7 |
108.661 |
|
H6 |
C1 |
H8 |
108.661 |
|
H7 |
C1 |
H8 |
107.796 |
|
H9 |
C3 |
H10 |
106.542 |
|
H11 |
C4 |
H12 |
106.371 |
|
H13 |
C5 |
H14 |
107.447 |
|
H13 |
C5 |
H15 |
107.468 |
|
H14 |
C5 |
H15 |
107.468 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.