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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
B3LYP/6-311G**
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-2.3398 |
0.6262 |
0.0000 |
|
-2.4105 |
0.2369 |
0.0000 |
O2 |
-1.2686 |
-0.2923 |
0.0000 |
|
-1.2041 |
-0.4949 |
0.0000 |
C3 |
0.0000 |
0.3377 |
0.0000 |
|
-0.0550 |
0.3332 |
0.0000 |
C4 |
1.0802 |
-0.7335 |
0.0000 |
|
1.1852 |
-0.5479 |
0.0000 |
C5 |
2.4938 |
-0.1461 |
0.0000 |
|
2.4843 |
0.2619 |
0.0000 |
H6 |
-3.2645 |
0.0477 |
0.0000 |
|
-3.2287 |
-0.4844 |
0.0000 |
H7 |
-2.3234 |
1.2704 |
0.8919 |
|
-2.4992 |
0.8753 |
0.8919 |
H8 |
-2.3234 |
1.2704 |
-0.8919 |
|
-2.4992 |
0.8753 |
-0.8919 |
H9 |
0.1025 |
0.9848 |
0.8874 |
|
-0.0592 |
0.9883 |
0.8874 |
H10 |
0.1025 |
0.9848 |
-0.8874 |
|
-0.0592 |
0.9883 |
-0.8874 |
H11 |
0.9330 |
-1.3704 |
-0.8778 |
|
1.1436 |
-1.2002 |
-0.8778 |
H12 |
0.9330 |
-1.3704 |
0.8778 |
|
1.1436 |
-1.2002 |
0.8778 |
H13 |
2.6683 |
0.4760 |
0.8834 |
|
2.5553 |
0.9041 |
0.8834 |
H14 |
2.6683 |
0.4760 |
-0.8834 |
|
2.5553 |
0.9041 |
-0.8834 |
H15 |
3.2474 |
-0.9372 |
0.0000 |
|
3.3566 |
-0.3960 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
O2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
C1 |
|
1.4111 |
2.3575 |
3.6804 |
4.8949 |
1.0907 |
1.1004 |
1.1004 |
2.6231 |
2.6231 |
3.9330 |
3.9330 |
5.0877 |
5.0877 |
5.8018 |
O2 |
1.4111 |
|
1.4164 |
2.3899 |
3.7652 |
2.0247 |
2.0857 |
2.0857 |
2.0732 |
2.0732 |
2.6038 |
2.6038 |
4.1073 |
4.1073 |
4.5618 |
C3 |
2.3575 |
1.4164 |
|
1.5213 |
2.5403 |
3.2774 |
2.6578 |
2.6578 |
1.1030 |
1.1030 |
2.1351 |
2.1351 |
2.8142 |
2.8142 |
3.4887 |
C4 |
3.6804 |
2.3899 |
1.5213 |
|
1.5308 |
4.4144 |
4.0492 |
4.0492 |
2.1670 |
2.1670 |
1.0945 |
1.0945 |
2.1830 |
2.1830 |
2.1767 |
C5 |
4.8949 |
3.7652 |
2.5403 |
1.5308 |
| 5.7616 |
5.0997 |
5.0997 |
2.7901 |
2.7901 |
2.1693 |
2.1693 |
1.0945 |
1.0945 |
1.0926 |
H6 |
1.0907 |
2.0247 |
3.2774 |
4.4144 |
5.7616 |
| 1.7822 |
1.7822 |
3.6059 |
3.6059 |
4.5167 |
4.5167 |
6.0135 |
6.0135 |
6.5860 |
H7 |
1.1004 |
2.0857 |
2.6578 |
4.0492 |
5.0997 |
1.7822 |
| 1.7838 |
2.4427 |
3.0220 |
4.5508 |
4.1927 |
5.0546 |
5.3573 |
6.0583 |
H8 |
1.1004 |
2.0857 |
2.6578 |
4.0492 |
5.0997 |
1.7822 |
1.7838 |
| 3.0220 |
2.4427 |
4.1927 |
4.5508 |
5.3573 |
5.0546 |
6.0583 |
H9 |
2.6231 |
2.0732 |
1.1030 |
2.1670 |
2.7901 |
3.6059 |
2.4427 |
3.0220 |
| 1.7748 |
3.0582 |
2.4974 |
2.6158 |
3.1588 |
3.7910 |
H10 |
2.6231 |
2.0732 |
1.1030 |
2.1670 |
2.7901 |
3.6059 |
3.0220 |
2.4427 |
1.7748 |
| 2.4974 |
3.0582 |
3.1588 |
2.6158 |
3.7910 |
H11 |
3.9330 |
2.6038 |
2.1351 |
1.0945 |
2.1693 |
4.5167 |
4.5508 |
4.1927 |
3.0582 |
2.4974 |
| 1.7557 |
3.0859 |
2.5339 |
2.5129 |
H12 |
3.9330 |
2.6038 |
2.1351 |
1.0945 |
2.1693 |
4.5167 |
4.1927 |
4.5508 |
2.4974 |
3.0582 |
1.7557 |
| 2.5339 |
3.0859 |
2.5129 |
H13 |
5.0877 |
4.1073 |
2.8142 |
2.1830 |
1.0945 |
6.0135 |
5.0546 |
5.3573 |
2.6158 |
3.1588 |
3.0859 |
2.5339 |
| 1.7668 |
1.7643 |
H14 |
5.0877 |
4.1073 |
2.8142 |
2.1830 |
1.0945 |
6.0135 |
5.3573 |
5.0546 |
3.1588 |
2.6158 |
2.5339 |
3.0859 |
1.7668 |
| 1.7643 |
H15 |
5.8018 |
4.5618 |
3.4887 |
2.1767 |
1.0926 |
6.5860 |
6.0583 |
6.0583 |
3.7910 |
3.7910 |
2.5129 |
2.5129 |
1.7643 |
1.7643 |
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Maximum atom distance is 6.5860Å
between atoms H6 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
O2 |
C3 |
112.984 |
|
O2 |
C3 |
C4 |
108.832 |
C3 |
C4 |
C5 |
112.674 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O2 |
C1 |
H6 |
107.363 |
|
O2 |
C1 |
H7 |
111.701 |
O2 |
C1 |
H8 |
111.701 |
|
O2 |
C3 |
H9 |
110.129 |
O2 |
C3 |
H10 |
110.129 |
|
C3 |
C4 |
H11 |
108.314 |
C3 |
C4 |
H12 |
108.314 |
|
C4 |
C3 |
H9 |
110.311 |
C4 |
C3 |
H10 |
110.311 |
|
C4 |
C5 |
H13 |
111.432 |
C4 |
C5 |
H14 |
111.432 |
|
C4 |
C5 |
H15 |
111.042 |
C5 |
C4 |
H11 |
110.337 |
|
C5 |
C4 |
H12 |
110.337 |
H6 |
C1 |
H7 |
108.855 |
|
H6 |
C1 |
H8 |
108.855 |
H7 |
C1 |
H8 |
108.296 |
|
H9 |
C3 |
H10 |
107.122 |
H11 |
C4 |
H12 |
106.653 |
|
H13 |
C5 |
H14 |
107.639 |
H13 |
C5 |
H15 |
107.550 |
|
H14 |
C5 |
H15 |
107.550 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.