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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
CBS-Q
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-2.3214 |
0.6387 |
0.0000 |
|
-2.3973 |
0.2234 |
0.0000 |
| O2 |
-1.2595 |
-0.2584 |
0.0000 |
|
-1.1950 |
-0.4745 |
0.0000 |
| C3 |
0.0000 |
0.3417 |
0.0000 |
|
-0.0597 |
0.3365 |
0.0000 |
| C4 |
1.0621 |
-0.7458 |
0.0000 |
|
1.1761 |
-0.5489 |
0.0000 |
| C5 |
2.4823 |
-0.1777 |
0.0000 |
|
2.4752 |
0.2586 |
0.0000 |
| H6 |
-3.2392 |
0.0608 |
0.0000 |
|
-3.2000 |
-0.5059 |
0.0000 |
| H7 |
-2.3064 |
1.2773 |
0.8854 |
|
-2.4940 |
0.8548 |
0.8854 |
| H8 |
-2.3064 |
1.2773 |
-0.8854 |
|
-2.4940 |
0.8548 |
-0.8854 |
| H9 |
0.1111 |
0.9821 |
0.8798 |
|
-0.0622 |
0.9864 |
0.8798 |
| H10 |
0.1111 |
0.9821 |
-0.8798 |
|
-0.0622 |
0.9864 |
-0.8798 |
| H11 |
0.9093 |
-1.3771 |
-0.8732 |
|
1.1358 |
-1.1971 |
-0.8732 |
| H12 |
0.9093 |
-1.3771 |
0.8732 |
|
1.1358 |
-1.1971 |
0.8732 |
| H13 |
2.6643 |
0.4386 |
0.8794 |
|
2.5467 |
0.8972 |
0.8794 |
| H14 |
2.6643 |
0.4386 |
-0.8794 |
|
2.5467 |
0.8972 |
-0.8794 |
| H15 |
3.2203 |
-0.9765 |
0.0000 |
|
3.3414 |
-0.3991 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
| C1 |
|
1.3901 |
2.3403 |
3.6559 |
4.8726 |
1.0845 |
1.0918 |
1.0918 |
2.6094 |
2.6094 |
3.9068 |
3.9068 |
5.0666 |
5.0666 |
5.7723 |
| O2 |
1.3901 |
|
1.3952 |
2.3723 |
3.7427 |
2.0053 |
2.0587 |
2.0587 |
2.0473 |
2.0473 |
2.5918 |
2.5918 |
4.0811 |
4.0811 |
4.5370 |
| C3 |
2.3403 |
1.3952 |
|
1.5202 |
2.5361 |
3.2514 |
2.6417 |
2.6417 |
1.0938 |
1.0938 |
2.1316 |
2.1316 |
2.8074 |
2.8074 |
3.4797 |
| C4 |
3.6559 |
2.3723 |
1.5202 |
|
1.5296 |
4.3763 |
4.0279 |
4.0279 |
2.1597 |
2.1597 |
1.0883 |
1.0883 |
2.1779 |
2.1779 |
2.1704 |
| C5 |
4.8726 |
3.7427 |
2.5361 |
1.5296 |
| 5.7265 |
5.0826 |
5.0826 |
2.7824 |
2.7824 |
2.1623 |
2.1623 |
1.0892 |
1.0892 |
1.0876 |
| H6 |
1.0845 |
2.0053 |
3.2514 |
4.3763 |
5.7265 |
| 1.7703 |
1.7703 |
3.5843 |
3.5843 |
4.4766 |
4.4766 |
5.9806 |
5.9806 |
6.5423 |
| H7 |
1.0918 |
2.0587 |
2.6417 |
4.0279 |
5.0826 |
1.7703 |
| 1.7708 |
2.4354 |
3.0079 |
4.5254 |
4.1697 |
5.0409 |
5.3409 |
6.0339 |
| H8 |
1.0918 |
2.0587 |
2.6417 |
4.0279 |
5.0826 |
1.7703 |
1.7708 |
| 3.0079 |
2.4354 |
4.1697 |
4.5254 |
5.3409 |
5.0409 |
6.0339 |
| H9 |
2.6094 |
2.0473 |
1.0938 |
2.1597 |
2.7824 |
3.5843 |
2.4354 |
3.0079 |
| 1.7596 |
3.0457 |
2.4906 |
2.6104 |
3.1479 |
3.7786 |
| H10 |
2.6094 |
2.0473 |
1.0938 |
2.1597 |
2.7824 |
3.5843 |
3.0079 |
2.4354 |
1.7596 |
| 2.4906 |
3.0457 |
3.1479 |
2.6104 |
3.7786 |
| H11 |
3.9068 |
2.5918 |
2.1316 |
1.0883 |
2.1623 |
4.4766 |
4.5254 |
4.1697 |
3.0457 |
2.4906 |
| 1.7464 |
3.0739 |
2.5253 |
2.5027 |
| H12 |
3.9068 |
2.5918 |
2.1316 |
1.0883 |
2.1623 |
4.4766 |
4.1697 |
4.5254 |
2.4906 |
3.0457 |
1.7464 |
| 2.5253 |
3.0739 |
2.5027 |
| H13 |
5.0666 |
4.0811 |
2.8074 |
2.1779 |
1.0892 |
5.9806 |
5.0409 |
5.3409 |
2.6104 |
3.1479 |
3.0739 |
2.5253 |
| 1.7588 |
1.7565 |
| H14 |
5.0666 |
4.0811 |
2.8074 |
2.1779 |
1.0892 |
5.9806 |
5.3409 |
5.0409 |
3.1479 |
2.6104 |
2.5253 |
3.0739 |
1.7588 |
| 1.7565 |
| H15 |
5.7723 |
4.5370 |
3.4797 |
2.1704 |
1.0876 |
6.5423 |
6.0339 |
6.0339 |
3.7786 |
3.7786 |
2.5027 |
2.5027 |
1.7565 |
1.7565 |
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Maximum atom distance is 6.5423Å
between atoms H6 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O2 |
C3 |
114.331 |
|
O2 |
C3 |
C4 |
108.843 |
|
C3 |
C4 |
C5 |
112.517 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
H6 |
107.615 |
|
O2 |
C1 |
H7 |
111.527 |
|
O2 |
C1 |
H8 |
111.527 |
|
O2 |
C3 |
H9 |
110.092 |
|
O2 |
C3 |
H10 |
110.092 |
|
C3 |
C4 |
H11 |
108.473 |
|
C3 |
C4 |
H12 |
108.473 |
|
C4 |
C3 |
H9 |
110.358 |
|
C4 |
C3 |
H10 |
110.358 |
|
C4 |
C5 |
H13 |
111.425 |
|
C4 |
C5 |
H14 |
111.425 |
|
C4 |
C5 |
H15 |
110.924 |
|
C5 |
C4 |
H11 |
110.236 |
|
C5 |
C4 |
H12 |
110.236 |
|
H6 |
C1 |
H7 |
108.863 |
|
H6 |
C1 |
H8 |
108.863 |
|
H7 |
C1 |
H8 |
108.381 |
|
H9 |
C3 |
H10 |
107.090 |
|
H11 |
C4 |
H12 |
106.712 |
|
H13 |
C5 |
H14 |
107.689 |
|
H13 |
C5 |
H15 |
107.595 |
|
H14 |
C5 |
H15 |
107.595 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.