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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
B97D3/TZVP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-2.3383 |
0.6350 |
0.0000 |
|
-2.4100 |
0.2507 |
0.0000 |
| O2 |
-1.2774 |
-0.3056 |
0.0000 |
|
-1.2116 |
-0.5071 |
0.0000 |
| C3 |
0.0000 |
0.3243 |
0.0000 |
|
-0.0522 |
0.3200 |
0.0000 |
| C4 |
1.0868 |
-0.7403 |
0.0000 |
|
1.1918 |
-0.5558 |
0.0000 |
| C5 |
2.4912 |
-0.1292 |
0.0000 |
|
2.4795 |
0.2732 |
0.0000 |
| H6 |
-3.2744 |
0.0688 |
0.0000 |
|
-3.2428 |
-0.4587 |
0.0000 |
| H7 |
-2.3099 |
1.2812 |
0.8948 |
|
-2.4859 |
0.8930 |
0.8948 |
| H8 |
-2.3099 |
1.2812 |
-0.8948 |
|
-2.4859 |
0.8930 |
-0.8948 |
| H9 |
0.1027 |
0.9741 |
0.8899 |
|
-0.0553 |
0.9780 |
0.8899 |
| H10 |
0.1027 |
0.9741 |
-0.8899 |
|
-0.0553 |
0.9780 |
-0.8899 |
| H11 |
0.9514 |
-1.3797 |
-0.8813 |
|
1.1609 |
-1.2087 |
-0.8813 |
| H12 |
0.9514 |
-1.3797 |
0.8813 |
|
1.1609 |
-1.2087 |
0.8813 |
| H13 |
2.6537 |
0.4977 |
0.8858 |
|
2.5391 |
0.9180 |
0.8858 |
| H14 |
2.6537 |
0.4977 |
-0.8858 |
|
2.5391 |
0.9180 |
-0.8858 |
| H15 |
3.2597 |
-0.9099 |
0.0000 |
|
3.3636 |
-0.3738 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
| C1 |
|
1.4179 |
2.3589 |
3.6910 |
4.8896 |
1.0940 |
1.1041 |
1.1041 |
2.6203 |
2.6203 |
3.9570 |
3.9570 |
5.0719 |
5.0719 |
5.8073 |
| O2 |
1.4179 |
|
1.4242 |
2.4039 |
3.7727 |
2.0318 |
2.0939 |
2.0939 |
2.0819 |
2.0819 |
2.6264 |
2.6264 |
4.1089 |
4.1089 |
4.5772 |
| C3 |
2.3589 |
1.4242 |
|
1.5213 |
2.5321 |
3.2844 |
2.6556 |
2.6556 |
1.1067 |
1.1067 |
2.1413 |
2.1413 |
2.8030 |
2.8030 |
3.4855 |
| C4 |
3.6910 |
2.4039 |
1.5213 |
|
1.5316 |
4.4357 |
4.0527 |
4.0527 |
2.1678 |
2.1678 |
1.0973 |
1.0973 |
2.1845 |
2.1845 |
2.1795 |
| C5 |
4.8896 |
3.7727 |
2.5321 |
1.5316 |
| 5.7690 |
5.0833 |
5.0833 |
2.7774 |
2.7774 |
2.1706 |
2.1706 |
1.0973 |
1.0973 |
1.0955 |
| H6 |
1.0940 |
2.0318 |
3.2844 |
4.4357 |
5.7690 |
| 1.7891 |
1.7891 |
3.6078 |
3.6078 |
4.5533 |
4.5533 |
6.0092 |
6.0092 |
6.6070 |
| H7 |
1.1041 |
2.0939 |
2.6556 |
4.0527 |
5.0833 |
1.7891 |
| 1.7896 |
2.4321 |
3.0167 |
4.5685 |
4.2091 |
5.0250 |
5.3312 |
6.0516 |
| H8 |
1.1041 |
2.0939 |
2.6556 |
4.0527 |
5.0833 |
1.7891 |
1.7896 |
| 3.0167 |
2.4321 |
4.2091 |
4.5685 |
5.3312 |
5.0250 |
6.0516 |
| H9 |
2.6203 |
2.0819 |
1.1067 |
2.1678 |
2.7774 |
3.6078 |
2.4321 |
3.0167 |
| 1.7798 |
3.0656 |
2.5021 |
2.5951 |
3.1444 |
3.7826 |
| H10 |
2.6203 |
2.0819 |
1.1067 |
2.1678 |
2.7774 |
3.6078 |
3.0167 |
2.4321 |
1.7798 |
| 2.5021 |
3.0656 |
3.1444 |
2.5951 |
3.7826 |
| H11 |
3.9570 |
2.6264 |
2.1413 |
1.0973 |
2.1706 |
4.5533 |
4.5685 |
4.2091 |
3.0656 |
2.5021 |
| 1.7627 |
3.0895 |
2.5343 |
2.5151 |
| H12 |
3.9570 |
2.6264 |
2.1413 |
1.0973 |
2.1706 |
4.5533 |
4.2091 |
4.5685 |
2.5021 |
3.0656 |
1.7627 |
| 2.5343 |
3.0895 |
2.5151 |
| H13 |
5.0719 |
4.1089 |
2.8030 |
2.1845 |
1.0973 |
6.0092 |
5.0250 |
5.3312 |
2.5951 |
3.1444 |
3.0895 |
2.5343 |
| 1.7716 |
1.7701 |
| H14 |
5.0719 |
4.1089 |
2.8030 |
2.1845 |
1.0973 |
6.0092 |
5.3312 |
5.0250 |
3.1444 |
2.5951 |
2.5343 |
3.0895 |
1.7716 |
| 1.7701 |
| H15 |
5.8073 |
4.5772 |
3.4855 |
2.1795 |
1.0955 |
6.6070 |
6.0516 |
6.0516 |
3.7826 |
3.7826 |
2.5151 |
2.5151 |
1.7701 |
1.7701 |
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Maximum atom distance is 6.6070Å
between atoms H6 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O2 |
C3 |
112.194 |
|
O2 |
C3 |
C4 |
109.348 |
|
C3 |
C4 |
C5 |
112.079 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
H6 |
107.270 |
|
O2 |
C1 |
H7 |
111.652 |
|
O2 |
C1 |
H8 |
111.652 |
|
O2 |
C3 |
H9 |
110.056 |
|
O2 |
C3 |
H10 |
110.056 |
|
C3 |
C4 |
H11 |
108.638 |
|
C3 |
C4 |
H12 |
108.638 |
|
C4 |
C3 |
H9 |
110.155 |
|
C4 |
C3 |
H10 |
110.155 |
|
C4 |
C5 |
H13 |
111.329 |
|
C4 |
C5 |
H14 |
111.329 |
|
C4 |
C5 |
H15 |
111.032 |
|
C5 |
C4 |
H11 |
110.226 |
|
C5 |
C4 |
H12 |
110.226 |
|
H6 |
C1 |
H7 |
108.963 |
|
H6 |
C1 |
H8 |
108.963 |
|
H7 |
C1 |
H8 |
108.279 |
|
H9 |
C3 |
H10 |
107.048 |
|
H11 |
C4 |
H12 |
106.874 |
|
H13 |
C5 |
H14 |
107.663 |
|
H13 |
C5 |
H15 |
107.654 |
|
H14 |
C5 |
H15 |
107.654 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.