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 C4H10O2 (1,1-Dimethoxyethane) 1A' CS

1910171554
InChI=1S/C4H10O2/c1-4(5-2)6-3/h4H,1-3H3 INChIKey=SPEUIVXLLWOEMJ-UHFFFAOYSA-N

HF/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 -0.4873 -0.4349 1.1036   0.0935 -0.6464 1.1036
O2 -0.4873 -0.4349 -1.1036   0.0935 -0.6464 -1.1036
C3 -0.4873 0.3398 2.2622   -0.5524 -0.2186 2.2622
C4 -0.4873 0.3398 -2.2622   -0.5524 -0.2186 -2.2622
C5 0.1459 0.1163 0.0000   -0.0163 0.1858 -0.0000
C6 1.6298 -0.2189 0.0000   1.0825 1.2378 -0.0000
H7 0.5154 0.5075 2.6474   -0.1385 0.7099 2.6474
H8 0.5154 0.5075 -2.6474   -0.1385 0.7099 -2.6474
H9 -1.0546 -0.2023 3.0052   -0.4137 -0.9910 3.0052
H10 -1.0546 -0.2023 -3.0052   -0.4137 -0.9910 -3.0052
H11 -0.9606 1.3049 2.0942   -1.6184 -0.0802 2.0942
H12 -0.9606 1.3049 -2.0942   -1.6184 -0.0802 -2.0942
H13 -0.0005 1.1982 0.0000   -0.9992 0.6613 -0.0000
H14 1.7458 -1.2959 0.0000   2.0445 0.7397 -0.0000
H15 2.1225 0.1873 -0.8770   1.0160 1.8729 -0.8770
H16 2.1225 0.1873 0.8770   1.0160 1.8729 0.8770
Atom - Atom Distances (Å)
  O1 O2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16
O1 2.2072 1.3937 3.4538 1.3866 2.3972 2.0680 3.9954 1.9980 4.1543 2.0572 3.6710 2.0303 2.6355 3.3348 2.6925
O2 2.2072 3.4538 1.3937 1.3866 2.3972 3.9954 2.0680 4.1543 1.9980 3.6710 2.0572 2.0303 2.6355 2.6925 3.3348
C3 1.3937 3.4538 4.5244 2.3598 3.1483 1.0871 5.0137 1.0806 5.3255 1.0880 4.4870 2.4681 3.5749 4.0852 2.9586
C4 3.4538 1.3937 4.5244 2.3598 3.1483 5.0137 1.0871 5.3255 1.0806 4.4870 1.0880 2.4681 3.5749 2.9586 4.0852
C5 1.3866 1.3866 2.3598 2.3598 1.5212 2.7015 2.7015 3.2518 3.2518 2.6500 2.6500 1.0918 2.1340 2.1636 2.1636
C6 2.3972 2.3972 3.1483 3.1483 1.5212 2.9628 2.9628 4.0296 4.0296 3.6630 3.6630 2.1600 1.0833 1.0848 1.0848
H7 2.0680 3.9954 1.0871 5.0137 2.7015 2.9628 5.2947 1.7597 5.9093 1.7665 5.0295 2.7842 3.4314 3.8867 2.4124
H8 3.9954 2.0680 5.0137 1.0871 2.7015 2.9628 5.2947 5.9093 1.7597 5.0295 1.7665 2.7842 3.4314 2.4124 3.8867
H9 1.9980 4.1543 1.0806 5.3255 3.2518 4.0296 1.7597 5.9093 6.0104 1.7637 5.3183 3.4791 4.2508 5.0316 3.8439
H10 4.1543 1.9980 5.3255 1.0806 3.2518 4.0296 5.9093 1.7597 6.0104 5.3183 1.7637 3.4791 4.2508 3.8439 5.0316
H11 2.0572 3.6710 1.0880 4.4870 2.6500 3.6630 1.7665 5.0295 1.7637 5.3183 4.1883 2.3063 4.2982 4.4252 3.4980
H12 3.6710 2.0572 4.4870 1.0880 2.6500 3.6630 5.0295 1.7665 5.3183 1.7637 4.1883 2.3063 4.2982 3.4980 4.4252
H13 2.0303 2.0303 2.4681 2.4681 1.0918 2.1600 2.7842 2.7842 3.4791 3.4791 2.3063 2.3063 3.0447 2.5096 2.5096
H14 2.6355 2.6355 3.5749 3.5749 2.1340 1.0833 3.4314 3.4314 4.2508 4.2508 4.2982 4.2982 3.0447 1.7638 1.7638
H15 3.3348 2.6925 4.0852 2.9586 2.1636 1.0848 3.8867 2.4124 5.0316 3.8439 4.4252 3.4980 2.5096 1.7638 1.7539
H16 2.6925 3.3348 2.9586 4.0852 2.1636 1.0848 2.4124 3.8867 3.8439 5.0316 3.4980 4.4252 2.5096 1.7638 1.7539
Maximum atom distance is 6.0104Å between atoms H9 and H10.
picture of 1,1-Dimethoxyethane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C5 O2 105.481 O1 C5 C6 110.969
O2 C5 C6 110.969 C3 O1 C5 116.148
C4 O2 C5 116.148
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C3 H7 112.349 O1 C3 H9 107.020
O1 C3 H11 111.387 O1 C5 H13 109.431
O2 C4 H8 112.349 O2 C4 H10 107.020
O2 C4 H12 111.387 O2 C5 H13 109.431
C5 C6 H14 108.875 C5 C6 H15 111.134
C5 C6 H16 111.134 C6 C5 H13 110.432
H7 C3 H9 108.541 H7 C3 H11 108.612
H8 C4 H10 108.541 H8 C4 H12 108.612
H9 C3 H11 108.834 H10 C4 H12 108.834
H14 C6 H15 108.883 H14 C6 H16 108.883
H15 C6 H16 107.879

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