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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
B2PLYP/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-2.3286 |
0.6362 |
0.0000 |
|
2.4034 |
-0.2258 |
0.0000 |
| O2 |
-1.2681 |
-0.2948 |
0.0000 |
|
1.1984 |
0.5087 |
0.0000 |
| C3 |
0.0000 |
0.3355 |
0.0000 |
|
0.0578 |
-0.3305 |
0.0000 |
| C4 |
1.0750 |
-0.7383 |
0.0000 |
|
-1.1860 |
0.5422 |
0.0000 |
| C5 |
2.4857 |
-0.1491 |
0.0000 |
|
-2.4743 |
-0.2811 |
0.0000 |
| H6 |
-3.2582 |
0.0654 |
0.0000 |
|
3.2208 |
0.4965 |
0.0000 |
| H7 |
-2.3035 |
1.2804 |
0.8911 |
|
2.4896 |
-0.8646 |
0.8911 |
| H8 |
-2.3035 |
1.2804 |
-0.8911 |
|
2.4896 |
-0.8646 |
-0.8911 |
| H9 |
0.1042 |
0.9833 |
0.8864 |
|
0.0666 |
-0.9866 |
0.8864 |
| H10 |
0.1042 |
0.9833 |
-0.8864 |
|
0.0666 |
-0.9866 |
-0.8864 |
| H11 |
0.9277 |
-1.3745 |
-0.8786 |
|
-1.1505 |
1.1942 |
-0.8786 |
| H12 |
0.9277 |
-1.3745 |
0.8786 |
|
-1.1505 |
1.1942 |
0.8786 |
| H13 |
2.6563 |
0.4737 |
0.8839 |
|
-2.5351 |
-0.9240 |
0.8839 |
| H14 |
2.6563 |
0.4737 |
-0.8839 |
|
-2.5351 |
-0.9240 |
-0.8839 |
| H15 |
3.2411 |
-0.9391 |
0.0000 |
|
-3.3543 |
0.3670 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
| C1 |
|
1.4112 |
2.3479 |
3.6706 |
4.8779 |
1.0909 |
1.0998 |
1.0998 |
2.6124 |
2.6124 |
3.9266 |
3.9266 |
5.0652 |
5.0652 |
5.7881 |
| O2 |
1.4112 |
|
1.4161 |
2.3847 |
3.7566 |
2.0225 |
2.0851 |
2.0851 |
2.0743 |
2.0743 |
2.5998 |
2.5998 |
4.0954 |
4.0954 |
4.5549 |
| C3 |
2.3479 |
1.4161 |
|
1.5194 |
2.5325 |
3.2694 |
2.6445 |
2.6445 |
1.1029 |
1.1029 |
2.1346 |
2.1346 |
2.8029 |
2.8029 |
3.4827 |
| C4 |
3.6706 |
2.3847 |
1.5194 |
|
1.5288 |
4.4071 |
4.0353 |
4.0353 |
2.1661 |
2.1661 |
1.0947 |
1.0947 |
2.1796 |
2.1796 |
2.1754 |
| C5 |
4.8779 |
3.7566 |
2.5325 |
1.5288 |
| 5.7480 |
5.0768 |
5.0768 |
2.7820 |
2.7820 |
2.1682 |
2.1682 |
1.0946 |
1.0946 |
1.0930 |
| H6 |
1.0909 |
2.0225 |
3.2694 |
4.4071 |
5.7480 |
| 1.7837 |
1.7837 |
3.5965 |
3.5965 |
4.5130 |
4.5130 |
5.9941 |
5.9941 |
6.5765 |
| H7 |
1.0998 |
2.0851 |
2.6445 |
4.0353 |
5.0768 |
1.7837 |
| 1.7822 |
2.4260 |
3.0075 |
4.5410 |
4.1820 |
5.0250 |
5.3293 |
6.0384 |
| H8 |
1.0998 |
2.0851 |
2.6445 |
4.0353 |
5.0768 |
1.7837 |
1.7822 |
| 3.0075 |
2.4260 |
4.1820 |
4.5410 |
5.3293 |
5.0250 |
6.0384 |
| H9 |
2.6124 |
2.0743 |
1.1029 |
2.1661 |
2.7820 |
3.5965 |
2.4260 |
3.0075 |
| 1.7729 |
3.0582 |
2.4975 |
2.6024 |
3.1475 |
3.7843 |
| H10 |
2.6124 |
2.0743 |
1.1029 |
2.1661 |
2.7820 |
3.5965 |
3.0075 |
2.4260 |
1.7729 |
| 2.4975 |
3.0582 |
3.1475 |
2.6024 |
3.7843 |
| H11 |
3.9266 |
2.5998 |
2.1346 |
1.0947 |
2.1682 |
4.5130 |
4.5410 |
4.1820 |
3.0582 |
2.4975 |
| 1.7573 |
3.0839 |
2.5306 |
2.5126 |
| H12 |
3.9266 |
2.5998 |
2.1346 |
1.0947 |
2.1682 |
4.5130 |
4.1820 |
4.5410 |
2.4975 |
3.0582 |
1.7573 |
| 2.5306 |
3.0839 |
2.5126 |
| H13 |
5.0652 |
4.0954 |
2.8029 |
2.1796 |
1.0946 |
5.9941 |
5.0250 |
5.3293 |
2.6024 |
3.1475 |
3.0839 |
2.5306 |
| 1.7678 |
1.7661 |
| H14 |
5.0652 |
4.0954 |
2.8029 |
2.1796 |
1.0946 |
5.9941 |
5.3293 |
5.0250 |
3.1475 |
2.6024 |
2.5306 |
3.0839 |
1.7678 |
| 1.7661 |
| H15 |
5.7881 |
4.5549 |
3.4827 |
2.1754 |
1.0930 |
6.5765 |
6.0384 |
6.0384 |
3.7843 |
3.7843 |
2.5126 |
2.5126 |
1.7661 |
1.7661 |
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Maximum atom distance is 6.5765Å
between atoms H6 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O2 |
C3 |
112.289 |
|
O2 |
C3 |
C4 |
108.602 |
|
C3 |
C4 |
C5 |
112.363 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
H6 |
107.168 |
|
O2 |
C1 |
H7 |
111.672 |
|
O2 |
C1 |
H8 |
111.672 |
|
O2 |
C3 |
H9 |
110.249 |
|
O2 |
C3 |
H10 |
110.249 |
|
C3 |
C4 |
H11 |
108.390 |
|
C3 |
C4 |
H12 |
108.390 |
|
C4 |
C3 |
H9 |
110.381 |
|
C4 |
C3 |
H10 |
110.381 |
|
C4 |
C5 |
H13 |
111.287 |
|
C4 |
C5 |
H14 |
111.287 |
|
C4 |
C5 |
H15 |
111.045 |
|
C5 |
C4 |
H11 |
110.373 |
|
C5 |
C4 |
H12 |
110.373 |
|
H6 |
C1 |
H7 |
109.017 |
|
H6 |
C1 |
H8 |
109.017 |
|
H7 |
C1 |
H8 |
108.237 |
|
H9 |
C3 |
H10 |
106.979 |
|
H11 |
C4 |
H12 |
106.760 |
|
H13 |
C5 |
H14 |
107.705 |
|
H13 |
C5 |
H15 |
107.670 |
|
H14 |
C5 |
H15 |
107.670 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.