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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 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 |
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Maximum atom distance is 5.4816Å
between atoms H2 and H7.
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 |
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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.