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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.
picture of Methyl propyl ether
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.