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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
PBE1PBE/6-311+G(3df,2p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-2.3060 |
0.6566 |
0.0000 |
|
-2.3853 |
0.2434 |
0.0000 |
| O2 |
-1.2675 |
-0.2784 |
0.0000 |
|
-1.1993 |
-0.4957 |
0.0000 |
| C3 |
0.0000 |
0.3217 |
0.0000 |
|
-0.0562 |
0.3167 |
0.0000 |
| C4 |
1.0659 |
-0.7505 |
0.0000 |
|
1.1806 |
-0.5526 |
0.0000 |
| C5 |
2.4678 |
-0.1633 |
0.0000 |
|
2.4583 |
0.2706 |
0.0000 |
| H6 |
-3.2478 |
0.1083 |
0.0000 |
|
-3.2167 |
-0.4612 |
0.0000 |
| H7 |
-2.2707 |
1.3000 |
0.8901 |
|
-2.4630 |
0.8830 |
0.8901 |
| H8 |
-2.2707 |
1.3000 |
-0.8901 |
|
-2.4630 |
0.8830 |
-0.8901 |
| H9 |
0.1108 |
0.9687 |
0.8855 |
|
-0.0603 |
0.9732 |
0.8855 |
| H10 |
0.1108 |
0.9687 |
-0.8855 |
|
-0.0603 |
0.9732 |
-0.8855 |
| H11 |
0.9199 |
-1.3870 |
-0.8770 |
|
1.1482 |
-1.2048 |
-0.8770 |
| H12 |
0.9199 |
-1.3870 |
0.8770 |
|
1.1482 |
-1.2048 |
0.8770 |
| H13 |
2.6391 |
0.4589 |
0.8819 |
|
2.5183 |
0.9132 |
0.8819 |
| H14 |
2.6391 |
0.4589 |
-0.8819 |
|
2.5183 |
0.9132 |
-0.8819 |
| H15 |
3.2240 |
-0.9497 |
0.0000 |
|
3.3403 |
-0.3714 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
| C1 |
|
1.3974 |
2.3302 |
3.6537 |
4.8437 |
1.0898 |
1.0988 |
1.0988 |
2.5927 |
2.5927 |
3.9181 |
3.9181 |
5.0270 |
5.0270 |
5.7585 |
| O2 |
1.3974 |
|
1.4024 |
2.3807 |
3.7371 |
2.0177 |
2.0712 |
2.0712 |
2.0589 |
2.0589 |
2.6044 |
2.6044 |
4.0723 |
4.0723 |
4.5414 |
| C3 |
2.3302 |
1.4024 |
|
1.5118 |
2.5150 |
3.2548 |
2.6278 |
2.6278 |
1.1023 |
1.1023 |
2.1295 |
2.1295 |
2.7860 |
2.7860 |
3.4656 |
| C4 |
3.6537 |
2.3807 |
1.5118 |
|
1.5200 |
4.3983 |
4.0161 |
4.0161 |
2.1569 |
2.1569 |
1.0934 |
1.0934 |
2.1716 |
2.1716 |
2.1673 |
| C5 |
4.8437 |
3.7371 |
2.5150 |
1.5200 |
| 5.7221 |
5.0385 |
5.0385 |
2.7606 |
2.7606 |
2.1593 |
2.1593 |
1.0928 |
1.0928 |
1.0909 |
| H6 |
1.0898 |
2.0177 |
3.2548 |
4.3983 |
5.7221 |
| 1.7796 |
1.7796 |
3.5783 |
3.5783 |
4.5138 |
4.5138 |
5.9630 |
5.9630 |
6.5577 |
| H7 |
1.0988 |
2.0712 |
2.6278 |
4.0161 |
5.0385 |
1.7796 |
| 1.7803 |
2.4044 |
2.9890 |
4.5301 |
4.1713 |
4.9813 |
5.2871 |
6.0037 |
| H8 |
1.0988 |
2.0712 |
2.6278 |
4.0161 |
5.0385 |
1.7796 |
1.7803 |
| 2.9890 |
2.4044 |
4.1713 |
4.5301 |
5.2871 |
4.9813 |
6.0037 |
| H9 |
2.5927 |
2.0589 |
1.1023 |
2.1569 |
2.7606 |
3.5783 |
2.4044 |
2.9890 |
| 1.7710 |
3.0513 |
2.4908 |
2.5793 |
3.1267 |
3.7625 |
| H10 |
2.5927 |
2.0589 |
1.1023 |
2.1569 |
2.7606 |
3.5783 |
2.9890 |
2.4044 |
1.7710 |
| 2.4908 |
3.0513 |
3.1267 |
2.5793 |
3.7625 |
| H11 |
3.9181 |
2.6044 |
2.1295 |
1.0934 |
2.1593 |
4.5138 |
4.5301 |
4.1713 |
3.0513 |
2.4908 |
| 1.7539 |
3.0752 |
2.5226 |
2.5038 |
| H12 |
3.9181 |
2.6044 |
2.1295 |
1.0934 |
2.1593 |
4.5138 |
4.1713 |
4.5301 |
2.4908 |
3.0513 |
1.7539 |
| 2.5226 |
3.0752 |
2.5038 |
| H13 |
5.0270 |
4.0723 |
2.7860 |
2.1716 |
1.0928 |
5.9630 |
4.9813 |
5.2871 |
2.5793 |
3.1267 |
3.0752 |
2.5226 |
| 1.7638 |
1.7618 |
| H14 |
5.0270 |
4.0723 |
2.7860 |
2.1716 |
1.0928 |
5.9630 |
5.2871 |
4.9813 |
3.1267 |
2.5793 |
2.5226 |
3.0752 |
1.7638 |
| 1.7618 |
| H15 |
5.7585 |
4.5414 |
3.4656 |
2.1673 |
1.0909 |
6.5577 |
6.0037 |
6.0037 |
3.7625 |
3.7625 |
2.5038 |
2.5038 |
1.7618 |
1.7618 |
|
Maximum atom distance is 6.5577Å
between atoms H6 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O2 |
C3 |
112.668 |
|
O2 |
C3 |
C4 |
109.496 |
|
C3 |
C4 |
C5 |
112.103 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
H6 |
107.795 |
|
O2 |
C1 |
H7 |
111.584 |
|
O2 |
C1 |
H8 |
111.584 |
|
O2 |
C3 |
H9 |
109.998 |
|
O2 |
C3 |
H10 |
109.998 |
|
C3 |
C4 |
H11 |
108.586 |
|
C3 |
C4 |
H12 |
108.586 |
|
C4 |
C3 |
H9 |
110.208 |
|
C4 |
C3 |
H10 |
110.208 |
|
C4 |
C5 |
H13 |
111.382 |
|
C4 |
C5 |
H14 |
111.382 |
|
C4 |
C5 |
H15 |
111.152 |
|
C5 |
C4 |
H11 |
110.368 |
|
C5 |
C4 |
H12 |
110.368 |
|
H6 |
C1 |
H7 |
108.804 |
|
H6 |
C1 |
H8 |
108.804 |
|
H7 |
C1 |
H8 |
108.204 |
|
H9 |
C3 |
H10 |
106.902 |
|
H11 |
C4 |
H12 |
106.653 |
|
H13 |
C5 |
H14 |
107.607 |
|
H13 |
C5 |
H15 |
107.561 |
|
H14 |
C5 |
H15 |
107.561 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.