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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
B3LYP/CEP-31G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-2.4384 |
0.4933 |
0.0000 |
|
-2.4757 |
0.2443 |
0.0000 |
| O2 |
-1.2708 |
-0.3830 |
0.0000 |
|
-1.2256 |
-0.5095 |
0.0000 |
| C3 |
0.0000 |
0.3514 |
0.0000 |
|
-0.0355 |
0.3496 |
0.0000 |
| C4 |
1.1477 |
-0.6803 |
0.0000 |
|
1.2105 |
-0.5608 |
0.0000 |
| C5 |
2.5423 |
0.0097 |
0.0000 |
|
2.5283 |
0.2667 |
0.0000 |
| H6 |
-3.3213 |
-0.1613 |
0.0000 |
|
-3.2880 |
-0.4962 |
0.0000 |
| H7 |
-2.4574 |
1.1379 |
0.9028 |
|
-2.5599 |
0.8837 |
0.9028 |
| H8 |
-2.4574 |
1.1379 |
-0.9028 |
|
-2.5599 |
0.8837 |
-0.9028 |
| H9 |
0.0565 |
1.0028 |
0.8994 |
|
-0.0452 |
1.0034 |
0.8994 |
| H10 |
0.0565 |
1.0028 |
-0.8994 |
|
-0.0452 |
1.0034 |
-0.8994 |
| H11 |
1.0393 |
-1.3275 |
-0.8879 |
|
1.1682 |
-1.2157 |
-0.8879 |
| H12 |
1.0393 |
-1.3275 |
0.8879 |
|
1.1682 |
-1.2157 |
0.8879 |
| H13 |
2.6749 |
0.6477 |
0.8937 |
|
2.5957 |
0.9148 |
0.8937 |
| H14 |
2.6749 |
0.6477 |
-0.8937 |
|
2.5957 |
0.9148 |
-0.8937 |
| H15 |
3.3516 |
-0.7411 |
0.0000 |
|
3.4093 |
-0.3985 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
| C1 |
|
1.4598 |
2.4425 |
3.7732 |
5.0041 |
1.0991 |
1.1095 |
1.1095 |
2.7005 |
2.7005 |
4.0247 |
4.0247 |
5.1930 |
5.1930 |
5.9200 |
| O2 |
1.4598 |
|
1.4677 |
2.4366 |
3.8332 |
2.0625 |
2.1299 |
2.1299 |
2.1192 |
2.1192 |
2.6490 |
2.6490 |
4.1748 |
4.1748 |
4.6362 |
| C3 |
2.4425 |
1.4677 |
|
1.5432 |
2.5651 |
3.3606 |
2.7336 |
2.7336 |
1.1120 |
1.1120 |
2.1650 |
2.1650 |
2.8357 |
2.8357 |
3.5251 |
| C4 |
3.7732 |
2.4366 |
1.5432 |
|
1.5560 |
4.4990 |
4.1373 |
4.1373 |
2.1983 |
2.1983 |
1.1041 |
1.1041 |
2.2124 |
2.2124 |
2.2047 |
| C5 |
5.0041 |
3.8332 |
2.5651 |
1.5560 |
| 5.8661 |
5.2043 |
5.2043 |
2.8239 |
2.8239 |
2.1990 |
2.1990 |
1.1060 |
1.1060 |
1.1039 |
| H6 |
1.0991 |
2.0625 |
3.3606 |
4.4990 |
5.8661 |
| 1.8025 |
1.8025 |
3.6842 |
3.6842 |
4.6004 |
4.6004 |
6.1161 |
6.1161 |
6.6980 |
| H7 |
1.1095 |
2.1299 |
2.7336 |
4.1373 |
5.2043 |
1.8025 |
| 1.8056 |
2.5175 |
3.0961 |
4.6381 |
4.2785 |
5.1557 |
5.4597 |
6.1717 |
| H8 |
1.1095 |
2.1299 |
2.7336 |
4.1373 |
5.2043 |
1.8025 |
1.8056 |
| 3.0961 |
2.5175 |
4.2785 |
4.6381 |
5.4597 |
5.1557 |
6.1717 |
| H9 |
2.7005 |
2.1192 |
1.1120 |
2.1983 |
2.8239 |
3.6842 |
2.5175 |
3.0961 |
| 1.7987 |
3.0970 |
2.5292 |
2.6424 |
3.1933 |
3.8351 |
| H10 |
2.7005 |
2.1192 |
1.1120 |
2.1983 |
2.8239 |
3.6842 |
3.0961 |
2.5175 |
1.7987 |
| 2.5292 |
3.0970 |
3.1933 |
2.6424 |
3.8351 |
| H11 |
4.0247 |
2.6490 |
2.1650 |
1.1041 |
2.1990 |
4.6004 |
4.6381 |
4.2785 |
3.0970 |
2.5292 |
| 1.7759 |
3.1226 |
2.5645 |
2.5454 |
| H12 |
4.0247 |
2.6490 |
2.1650 |
1.1041 |
2.1990 |
4.6004 |
4.2785 |
4.6381 |
2.5292 |
3.0970 |
1.7759 |
| 2.5645 |
3.1226 |
2.5454 |
| H13 |
5.1930 |
4.1748 |
2.8357 |
2.2124 |
1.1060 |
6.1161 |
5.1557 |
5.4597 |
2.6424 |
3.1933 |
3.1226 |
2.5645 |
| 1.7873 |
1.7848 |
| H14 |
5.1930 |
4.1748 |
2.8357 |
2.2124 |
1.1060 |
6.1161 |
5.4597 |
5.1557 |
3.1933 |
2.6424 |
2.5645 |
3.1226 |
1.7873 |
| 1.7848 |
| H15 |
5.9200 |
4.6362 |
3.5251 |
2.2047 |
1.1039 |
6.6980 |
6.1717 |
6.1717 |
3.8351 |
3.8351 |
2.5454 |
2.5454 |
1.7848 |
1.7848 |
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Maximum atom distance is 6.6980Å
between atoms H6 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O2 |
C3 |
113.088 |
|
O2 |
C3 |
C4 |
108.025 |
|
C3 |
C4 |
C5 |
111.723 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
H6 |
106.561 |
|
O2 |
C1 |
H7 |
111.254 |
|
O2 |
C1 |
H8 |
111.254 |
|
O2 |
C3 |
H9 |
109.701 |
|
O2 |
C3 |
H10 |
109.701 |
|
C3 |
C4 |
H11 |
108.597 |
|
C3 |
C4 |
H12 |
108.597 |
|
C4 |
C3 |
H9 |
110.726 |
|
C4 |
C3 |
H10 |
110.726 |
|
C4 |
C5 |
H13 |
111.300 |
|
C4 |
C5 |
H14 |
111.300 |
|
C4 |
C5 |
H15 |
110.820 |
|
C5 |
C4 |
H11 |
110.359 |
|
C5 |
C4 |
H12 |
110.359 |
|
H6 |
C1 |
H7 |
109.402 |
|
H6 |
C1 |
H8 |
109.402 |
|
H7 |
C1 |
H8 |
108.922 |
|
H9 |
C3 |
H10 |
107.957 |
|
H11 |
C4 |
H12 |
107.066 |
|
H13 |
C5 |
H14 |
107.804 |
|
H13 |
C5 |
H15 |
107.726 |
|
H14 |
C5 |
H15 |
107.726 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.