return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

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

wB97X-D/6-31+G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -2.3224 0.6436 0.0000   -2.3977 0.2423 0.0000
O2 -1.2691 -0.2855 0.0000   -1.2027 -0.4956 0.0000
C3 0.0000 0.3276 0.0000   -0.0553 0.3229 0.0000
C4 1.0731 -0.7464 0.0000   1.1837 -0.5545 0.0000
C5 2.4803 -0.1511 0.0000   2.4702 0.2698 0.0000
H6 -3.2568 0.0793 0.0000   -3.2234 -0.4716 0.0000
H7 -2.2927 1.2866 0.8933   -2.4770 0.8811 0.8933
H8 -2.2927 1.2866 -0.8933   -2.4770 0.8811 -0.8933
H9 0.1071 0.9740 0.8887   -0.0589 0.9780 0.8887
H10 0.1071 0.9740 -0.8887   -0.0589 0.9780 -0.8887
H11 0.9295 -1.3828 -0.8799   1.1496 -1.2060 -0.8799
H12 0.9295 -1.3828 0.8799   1.1496 -1.2060 0.8799
H13 2.6486 0.4724 0.8849   2.5309 0.9127 0.8849
H14 2.6486 0.4724 -0.8849   2.5309 0.9127 -0.8849
H15 3.2391 -0.9383 0.0000   3.3510 -0.3780 0.0000
Atom - Atom Distances (Å)
  C1 O2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13 H14 H15
C1 1.4045 2.3438 3.6690 4.8680 1.0915 1.1011 1.1011 2.6079 2.6079 3.9313 3.9313 5.0521 5.0521 5.7821
O2 1.4045 1.4094 2.3871 3.7518 2.0208 2.0778 2.0778 2.0664 2.0664 2.6100 2.6100 4.0873 4.0873 4.5552
C3 2.3438 1.4094 1.5182 2.5261 3.2662 2.6409 2.6409 1.1041 1.1041 2.1363 2.1363 2.7963 2.7963 3.4776
C4 3.6690 2.3871 1.5182 1.5279 4.4079 4.0323 4.0323 2.1639 2.1639 1.0954 1.0954 2.1796 2.1796 2.1745
C5 4.8680 3.7518 2.5261 1.5279 5.7417 5.0643 5.0643 2.7727 2.7727 2.1671 2.1671 1.0955 1.0955 1.0933
H6 1.0915 2.0208 3.2662 4.4079 5.7417 1.7846 1.7846 3.5924 3.5924 4.5207 4.5207 5.9843 5.9843 6.5750
H7 1.1011 2.0778 2.6409 4.0323 5.0643 1.7846 1.7866 2.4201 3.0054 4.5445 4.1843 5.0080 5.3143 6.0290
H8 1.1011 2.0778 2.6409 4.0323 5.0643 1.7846 1.7866 3.0054 2.4201 4.1843 4.5445 5.3143 5.0080 6.0290
H9 2.6079 2.0664 1.1041 2.1639 2.7727 3.5924 2.4201 3.0054 1.7775 3.0592 2.4961 2.5906 3.1396 3.7757
H10 2.6079 2.0664 1.1041 2.1639 2.7727 3.5924 3.0054 2.4201 1.7775 2.4961 3.0592 3.1396 2.5906 3.7757
H11 3.9313 2.6100 2.1363 1.0954 2.1671 4.5207 4.5445 4.1843 3.0592 2.4961 1.7597 3.0841 2.5293 2.5112
H12 3.9313 2.6100 2.1363 1.0954 2.1671 4.5207 4.1843 4.5445 2.4961 3.0592 1.7597 2.5293 3.0841 2.5112
H13 5.0521 4.0873 2.7963 2.1796 1.0955 5.9843 5.0080 5.3143 2.5906 3.1396 3.0841 2.5293 1.7698 1.7668
H14 5.0521 4.0873 2.7963 2.1796 1.0955 5.9843 5.3143 5.0080 3.1396 2.5906 2.5293 3.0841 1.7698 1.7668
H15 5.7821 4.5552 3.4776 2.1745 1.0933 6.5750 6.0290 6.0290 3.7757 3.7757 2.5112 2.5112 1.7668 1.7668
Maximum atom distance is 6.5750Å 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 112.804 O2 C3 C4 109.192
C3 C4 C5 112.046
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O2 C1 H6 107.459 O2 C1 H7 111.474
O2 C1 H8 111.474 O2 C3 H9 109.995
O2 C3 H10 109.995 C3 C4 H11 108.561
C3 C4 H12 108.561 C4 C3 H9 110.217
C4 C3 H10 110.217 C4 C5 H13 111.301
C4 C5 H14 111.301 C4 C5 H15 111.017
C5 C4 H11 110.312 C5 C4 H12 110.312
H6 C1 H7 108.965 H6 C1 H8 108.965
H7 C1 H8 108.448 H9 C3 H10 107.208
H11 C4 H12 106.887 H13 C5 H14 107.758
H13 C5 H15 107.644 H14 C5 H15 107.644

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.