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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**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-2.3595 |
0.6292 |
0.0000 |
|
-2.4300 |
0.2416 |
0.0000 |
| O2 |
-1.2800 |
-0.3037 |
0.0000 |
|
-1.2146 |
-0.5056 |
0.0000 |
| C3 |
0.0000 |
0.3422 |
0.0000 |
|
-0.0550 |
0.3377 |
0.0000 |
| C4 |
1.0908 |
-0.7363 |
0.0000 |
|
1.1950 |
-0.5513 |
0.0000 |
| C5 |
2.5143 |
-0.1426 |
0.0000 |
|
2.5046 |
0.2635 |
0.0000 |
| H6 |
-3.2914 |
0.0448 |
0.0000 |
|
-3.2558 |
-0.4849 |
0.0000 |
| H7 |
-2.3465 |
1.2820 |
0.8977 |
|
-2.5220 |
0.8880 |
0.8977 |
| H8 |
-2.3465 |
1.2820 |
-0.8977 |
|
-2.5220 |
0.8880 |
-0.8977 |
| H9 |
0.1026 |
0.9979 |
0.8932 |
|
-0.0592 |
1.0014 |
0.8932 |
| H10 |
0.1026 |
0.9979 |
-0.8932 |
|
-0.0592 |
1.0014 |
-0.8932 |
| H11 |
0.9454 |
-1.3798 |
-0.8845 |
|
1.1550 |
-1.2099 |
-0.8845 |
| H12 |
0.9454 |
-1.3798 |
0.8845 |
|
1.1550 |
-1.2099 |
0.8845 |
| H13 |
2.6903 |
0.4849 |
0.8897 |
|
2.5773 |
0.9111 |
0.8897 |
| H14 |
2.6903 |
0.4849 |
-0.8897 |
|
2.5773 |
0.9111 |
-0.8897 |
| H15 |
3.2742 |
-0.9395 |
0.0000 |
|
3.3827 |
-0.4008 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
| C1 |
|
1.4267 |
2.3769 |
3.7107 |
4.9346 |
1.0999 |
1.1100 |
1.1100 |
2.6449 |
2.6449 |
3.9675 |
3.9675 |
5.1296 |
5.1296 |
5.8480 |
| O2 |
1.4267 |
|
1.4338 |
2.4100 |
3.7978 |
2.0413 |
2.1113 |
2.1113 |
2.0985 |
2.0985 |
2.6255 |
2.6255 |
4.1445 |
4.1445 |
4.5984 |
| C3 |
2.3769 |
1.4338 |
|
1.5339 |
2.5606 |
3.3048 |
2.6823 |
2.6823 |
1.1128 |
1.1128 |
2.1544 |
2.1544 |
2.8372 |
2.8372 |
3.5161 |
| C4 |
3.7107 |
2.4100 |
1.5339 |
|
1.5423 |
4.4513 |
4.0858 |
4.0858 |
2.1867 |
2.1867 |
1.1035 |
1.1035 |
2.2002 |
2.2002 |
2.1928 |
| C5 |
4.9346 |
3.7978 |
2.5606 |
1.5423 |
| 5.8087 |
5.1442 |
5.1442 |
2.8134 |
2.8134 |
2.1850 |
2.1850 |
1.1029 |
1.1029 |
1.1011 |
| H6 |
1.0999 |
2.0413 |
3.3048 |
4.4513 |
5.8087 |
| 1.7970 |
1.7970 |
3.6366 |
3.6366 |
4.5566 |
4.5566 |
6.0635 |
6.0635 |
6.6390 |
| H7 |
1.1100 |
2.1113 |
2.6823 |
4.0858 |
5.1442 |
1.7970 |
| 1.7953 |
2.4654 |
3.0472 |
4.5932 |
4.2334 |
5.0994 |
5.4036 |
6.1100 |
| H8 |
1.1100 |
2.1113 |
2.6823 |
4.0858 |
5.1442 |
1.7970 |
1.7953 |
| 3.0472 |
2.4654 |
4.2334 |
4.5932 |
5.4036 |
5.0994 |
6.1100 |
| H9 |
2.6449 |
2.0985 |
1.1128 |
2.1867 |
2.8134 |
3.6366 |
2.4654 |
3.0472 |
| 1.7865 |
3.0861 |
2.5227 |
2.6381 |
3.1841 |
3.8224 |
| H10 |
2.6449 |
2.0985 |
1.1128 |
2.1867 |
2.8134 |
3.6366 |
3.0472 |
2.4654 |
1.7865 |
| 2.5227 |
3.0861 |
3.1841 |
2.6381 |
3.8224 |
| H11 |
3.9675 |
2.6255 |
2.1544 |
1.1035 |
2.1850 |
4.5566 |
4.5932 |
4.2334 |
3.0861 |
2.5227 |
| 1.7690 |
3.1096 |
2.5537 |
2.5297 |
| H12 |
3.9675 |
2.6255 |
2.1544 |
1.1035 |
2.1850 |
4.5566 |
4.2334 |
4.5932 |
2.5227 |
3.0861 |
1.7690 |
| 2.5537 |
3.1096 |
2.5297 |
| H13 |
5.1296 |
4.1445 |
2.8372 |
2.2002 |
1.1029 |
6.0635 |
5.0994 |
5.4036 |
2.6381 |
3.1841 |
3.1096 |
2.5537 |
| 1.7795 |
1.7780 |
| H14 |
5.1296 |
4.1445 |
2.8372 |
2.2002 |
1.1029 |
6.0635 |
5.4036 |
5.0994 |
3.1841 |
2.6381 |
2.5537 |
3.1096 |
1.7795 |
| 1.7780 |
| H15 |
5.8480 |
4.5984 |
3.5161 |
2.1928 |
1.1011 |
6.6390 |
6.1100 |
6.1100 |
3.8224 |
3.8224 |
2.5297 |
2.5297 |
1.7780 |
1.7780 |
|
Maximum atom distance is 6.6390Å
between atoms H6 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O2 |
C3 |
112.392 |
|
O2 |
C3 |
C4 |
108.553 |
|
C3 |
C4 |
C5 |
112.691 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
H6 |
107.077 |
|
O2 |
C1 |
H7 |
112.065 |
|
O2 |
C1 |
H8 |
112.065 |
|
O2 |
C3 |
H9 |
110.348 |
|
O2 |
C3 |
H10 |
110.348 |
|
C3 |
C4 |
H11 |
108.440 |
|
C3 |
C4 |
H12 |
108.440 |
|
C4 |
C3 |
H9 |
110.409 |
|
C4 |
C3 |
H10 |
110.409 |
|
C4 |
C5 |
H13 |
111.483 |
|
C4 |
C5 |
H14 |
111.483 |
|
C4 |
C5 |
H15 |
111.003 |
|
C5 |
C4 |
H11 |
110.249 |
|
C5 |
C4 |
H12 |
110.249 |
|
H6 |
C1 |
H7 |
108.808 |
|
H6 |
C1 |
H8 |
108.808 |
|
H7 |
C1 |
H8 |
107.936 |
|
H9 |
C3 |
H10 |
106.777 |
|
H11 |
C4 |
H12 |
106.558 |
|
H13 |
C5 |
H14 |
107.557 |
|
H13 |
C5 |
H15 |
107.557 |
|
H14 |
C5 |
H15 |
107.557 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.