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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
B3PW91/6-311G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-2.3201 |
0.6469 |
0.0000 |
|
-2.3966 |
0.2398 |
0.0000 |
| O2 |
-1.2682 |
-0.2837 |
0.0000 |
|
-1.2008 |
-0.4969 |
0.0000 |
| C3 |
0.0000 |
0.3325 |
0.0000 |
|
-0.0570 |
0.3276 |
0.0000 |
| C4 |
1.0699 |
-0.7420 |
0.0000 |
|
1.1812 |
-0.5477 |
0.0000 |
| C5 |
2.4810 |
-0.1638 |
0.0000 |
|
2.4723 |
0.2637 |
0.0000 |
| H6 |
-3.2552 |
0.0845 |
0.0000 |
|
-3.2215 |
-0.4746 |
0.0000 |
| H7 |
-2.2944 |
1.2918 |
0.8920 |
|
-2.4818 |
0.8795 |
0.8920 |
| H8 |
-2.2944 |
1.2918 |
-0.8920 |
|
-2.4818 |
0.8795 |
-0.8920 |
| H9 |
0.1088 |
0.9802 |
0.8873 |
|
-0.0608 |
0.9843 |
0.8873 |
| H10 |
0.1088 |
0.9802 |
-0.8873 |
|
-0.0608 |
0.9843 |
-0.8873 |
| H11 |
0.9185 |
-1.3787 |
-0.8779 |
|
1.1412 |
-1.2009 |
-0.8779 |
| H12 |
0.9185 |
-1.3787 |
0.8779 |
|
1.1412 |
-1.2009 |
0.8779 |
| H13 |
2.6591 |
0.4578 |
0.8834 |
|
2.5413 |
0.9067 |
0.8834 |
| H14 |
2.6591 |
0.4578 |
-0.8834 |
|
2.5413 |
0.9067 |
-0.8834 |
| H15 |
3.2317 |
-0.9581 |
0.0000 |
|
3.3481 |
-0.3901 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
| C1 |
|
1.4045 |
2.3413 |
3.6635 |
4.8690 |
1.0912 |
1.1010 |
1.1010 |
2.6072 |
2.6072 |
3.9195 |
3.9195 |
5.0605 |
5.0605 |
5.7791 |
| O2 |
1.4045 |
|
1.4100 |
2.3826 |
3.7511 |
2.0208 |
2.0811 |
2.0811 |
2.0690 |
2.0690 |
2.5983 |
2.5983 |
4.0932 |
4.0932 |
4.5502 |
| C3 |
2.3413 |
1.4100 |
|
1.5163 |
2.5301 |
3.2646 |
2.6420 |
2.6420 |
1.1039 |
1.1039 |
2.1314 |
2.1314 |
2.8048 |
2.8048 |
3.4799 |
| C4 |
3.6635 |
2.3826 |
1.5163 |
|
1.5249 |
4.4033 |
4.0311 |
4.0311 |
2.1626 |
2.1626 |
1.0951 |
1.0951 |
2.1784 |
2.1784 |
2.1726 |
| C5 |
4.8690 |
3.7511 |
2.5301 |
1.5249 |
| 5.7415 |
5.0713 |
5.0713 |
2.7791 |
2.7791 |
2.1652 |
2.1652 |
1.0948 |
1.0948 |
1.0929 |
| H6 |
1.0912 |
2.0208 |
3.2646 |
4.4033 |
5.7415 |
| 1.7822 |
1.7822 |
3.5924 |
3.5924 |
4.5090 |
4.5090 |
5.9916 |
5.9916 |
6.5701 |
| H7 |
1.1010 |
2.0811 |
2.6420 |
4.0311 |
5.0713 |
1.7822 |
| 1.7840 |
2.4233 |
3.0063 |
4.5373 |
4.1778 |
5.0232 |
5.3277 |
6.0328 |
| H8 |
1.1010 |
2.0811 |
2.6420 |
4.0311 |
5.0713 |
1.7822 |
1.7840 |
| 3.0063 |
2.4233 |
4.1778 |
4.5373 |
5.3277 |
5.0232 |
6.0328 |
| H9 |
2.6072 |
2.0690 |
1.1039 |
2.1626 |
2.7791 |
3.5924 |
2.4233 |
3.0063 |
| 1.7746 |
3.0555 |
2.4940 |
2.6033 |
3.1484 |
3.7811 |
| H10 |
2.6072 |
2.0690 |
1.1039 |
2.1626 |
2.7791 |
3.5924 |
3.0063 |
2.4233 |
1.7746 |
| 2.4940 |
3.0555 |
3.1484 |
2.6033 |
3.7811 |
| H11 |
3.9195 |
2.5983 |
2.1314 |
1.0951 |
2.1652 |
4.5090 |
4.5373 |
4.1778 |
3.0555 |
2.4940 |
| 1.7559 |
3.0831 |
2.5304 |
2.5097 |
| H12 |
3.9195 |
2.5983 |
2.1314 |
1.0951 |
2.1652 |
4.5090 |
4.1778 |
4.5373 |
2.4940 |
3.0555 |
1.7559 |
| 2.5304 |
3.0831 |
2.5097 |
| H13 |
5.0605 |
4.0932 |
2.8048 |
2.1784 |
1.0948 |
5.9916 |
5.0232 |
5.3277 |
2.6033 |
3.1484 |
3.0831 |
2.5304 |
| 1.7669 |
1.7644 |
| H14 |
5.0605 |
4.0932 |
2.8048 |
2.1784 |
1.0948 |
5.9916 |
5.3277 |
5.0232 |
3.1484 |
2.6033 |
2.5304 |
3.0831 |
1.7669 |
| 1.7644 |
| H15 |
5.7791 |
4.5502 |
3.4799 |
2.1726 |
1.0929 |
6.5701 |
6.0328 |
6.0328 |
3.7811 |
3.7811 |
2.5097 |
2.5097 |
1.7644 |
1.7644 |
|
Maximum atom distance is 6.5701Å
between atoms H6 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O2 |
C3 |
112.583 |
|
O2 |
C3 |
C4 |
108.963 |
|
C3 |
C4 |
C5 |
112.598 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
H6 |
107.472 |
|
O2 |
C1 |
H7 |
111.754 |
|
O2 |
C1 |
H8 |
111.754 |
|
O2 |
C3 |
H9 |
110.185 |
|
O2 |
C3 |
H10 |
110.185 |
|
C3 |
C4 |
H11 |
108.329 |
|
C3 |
C4 |
H12 |
108.329 |
|
C4 |
C3 |
H9 |
110.257 |
|
C4 |
C3 |
H10 |
110.257 |
|
C4 |
C5 |
H13 |
111.461 |
|
C4 |
C5 |
H14 |
111.461 |
|
C4 |
C5 |
H15 |
111.107 |
|
C5 |
C4 |
H11 |
110.390 |
|
C5 |
C4 |
H12 |
110.390 |
|
H6 |
C1 |
H7 |
108.778 |
|
H6 |
C1 |
H8 |
108.778 |
|
H7 |
C1 |
H8 |
108.228 |
|
H9 |
C3 |
H10 |
106.983 |
|
H11 |
C4 |
H12 |
106.591 |
|
H13 |
C5 |
H14 |
107.590 |
|
H13 |
C5 |
H15 |
107.509 |
|
H14 |
C5 |
H15 |
107.509 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.