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 C4H10OS (Diethyl sulfoxide) 1A C1

1910171554
InChI=1S/C4H10OS/c1-3-6(5)4-2/h3-4H2,1-2H3 INChIKey=CCAFPWNGIUBUSD-UHFFFAOYSA-N

B2PLYP=FULLultrafine/6-31G*


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.4729 1.4697 0.5493   -1.5581 1.3796 0.5480
H2 2.1307 2.3049 0.2946   -2.2652 2.1731 0.2923
H3 0.6790 1.8532 1.1951   -0.7881 1.8116 1.1920
H4 2.0483 0.7284 1.1077   -2.0873 0.6062 1.1085
C5 -2.2647 0.6812 -0.0916   2.2195 0.8161 -0.0956
H6 -2.6044 0.2476 -1.0364   2.5837 0.4016 -1.0399
H7 -3.1426 0.8287 0.5426   3.0876 1.0175 0.5373
H8 -1.8388 1.6657 -0.3011   1.7349 1.7727 -0.3067
C9 -1.2642 -0.2343 0.6104   1.2766 -0.1565 0.6094
H10 -1.7343 -1.1752 0.9094   1.8028 -1.0667 0.9099
H11 -0.8418 0.2177 1.5122   0.8287 0.2712 1.5108
C12 0.9177 0.8352 -0.7209   -0.9671 0.7769 -0.7215
H13 0.2137 1.4854 -1.2503   -0.3040 1.4672 -1.2532
S14 0.1172 -0.7856 -0.4471   -0.0702 -0.7922 -0.4453
O15 1.0391 -1.5870 0.4386   -0.9413 -1.6457 0.4430
H16 1.7310 0.5988 -1.4131   -1.7653 0.4906 -1.4124
Atom - Atom Distances (Å)
  C1 H2 H3 H4 C5 H6 H7 H8 C9 H10 H11 C12 H13 S14 O15 H16
C1 1.0932 1.0929 1.0920 3.8732 4.5423 4.6598 3.4248 3.2247 4.1727 2.8022 1.5245 2.1965 2.8137 3.0893 2.1624
H2 1.0932 1.7670 1.7757 4.7015 5.3315 5.4816 4.0645 4.2511 5.2370 3.8307 2.1592 2.5948 3.7623 4.0446 2.4467
H3 1.0929 1.7670 1.7742 3.4197 4.2823 4.0100 2.9348 2.9113 3.8829 2.2557 2.1827 2.5164 3.1584 3.5408 3.0794
H4 1.0920 1.7757 1.7742 4.4768 5.1455 5.2225 4.2394 3.4852 4.2392 2.9626 2.1525 3.0821 2.9049 2.6129 2.5440
C5 3.8732 4.7015 3.4197 4.4768 1.0937 1.0930 1.0929 1.5270 2.1747 2.1935 3.2477 2.8516 2.8198 4.0424 4.2093
H6 4.5423 5.3315 4.2823 5.1455 1.0937 1.7665 1.7714 2.1772 2.5627 3.0989 3.5847 3.0854 2.9702 4.3378 4.3659
H7 4.6598 5.4816 4.0100 5.2225 1.0930 1.7665 1.7642 2.1594 2.4765 2.5704 4.2524 3.8614 3.7698 4.8305 5.2563
H8 3.4248 4.0645 2.9348 4.2394 1.0929 1.7714 1.7642 2.1842 3.0898 2.5256 2.9094 2.2686 3.1394 4.4056 3.8882
C9 3.2247 4.2511 2.9113 3.4852 1.5270 2.1772 2.1594 2.1842 1.0935 1.0936 2.7707 2.9332 1.8249 2.6767 3.7094
H10 4.1727 5.2370 3.8829 4.2392 2.1747 2.5627 2.4765 3.0898 1.0935 1.7607 3.7058 3.9419 2.3281 2.8431 4.5332
H11 2.8022 3.8307 2.2557 2.9626 2.1935 3.0989 2.5704 2.5256 1.0936 1.7607 2.9093 3.2176 2.4011 2.8192 3.9143
C12 1.5245 2.1592 2.1827 2.1525 3.2477 3.5847 4.2524 2.9094 2.7707 3.7058 2.9093 1.0949 1.8283 2.6881 1.0938
H13 2.1965 2.5948 2.5164 3.0821 2.8516 3.0854 3.8614 2.2686 2.9332 3.9419 3.2176 1.0949 2.4109 3.6019 1.7648
S14 2.8137 3.7623 3.1584 2.9049 2.8198 2.9702 3.7698 3.1394 1.8249 2.3281 2.4011 1.8283 2.4109 1.5088 2.3354
O15 3.0893 4.0446 3.5408 2.6129 4.0424 4.3378 4.8305 4.4056 2.6767 2.8431 2.8192 2.6881 3.6019 1.5088 2.9471
H16 2.1624 2.4467 3.0794 2.5440 4.2093 4.3659 5.2563 3.8882 3.7094 4.5332 3.9143 1.0938 1.7648 2.3354 2.9471
Maximum atom distance is 5.4816Å between atoms H2 and H7.
picture of Diethyl sulfoxide
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C12 S14 113.805 C5 C9 S14 114.249
C9 S14 C12 98.650 C9 S14 O15 106.432
C12 S14 O15 106.931
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C12 H13 112.947 C1 C12 H16 110.273
H2 C1 H3 107.861 H2 C1 H4 108.707
H2 C1 C12 110.056 H3 C1 H4 108.593
H3 C1 C12 111.954 H4 C1 C12 109.594
C5 C9 H10 111.094 C5 C9 H11 112.600
H6 C5 H7 107.771 H6 C5 H8 108.213
H6 C5 C9 111.280 H7 C5 H8 107.619
H7 C5 C9 109.904 H8 C5 C9 111.895
H10 C9 H11 107.226 H10 C9 S14 102.943
H11 C9 S14 108.080 H13 C12 S14 108.503
H13 C12 H16 107.479 S14 C12 H16 103.224

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