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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
B3LYP/3-21G*
Point group is C1
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-1.8188 |
-1.1701 |
0.5336 |
|
1.8829 |
-1.0637 |
0.5340 |
H2 |
-2.6318 |
-1.8576 |
0.2832 |
|
2.7335 |
-1.7043 |
0.2840 |
H3 |
-1.2518 |
-1.5925 |
1.3689 |
|
1.3416 |
-1.5161 |
1.3707 |
H4 |
-2.2352 |
-0.2055 |
0.8477 |
|
2.2440 |
-0.0763 |
0.8459 |
C5 |
2.3904 |
-0.6594 |
-0.0611 |
|
-2.3490 |
-0.7945 |
-0.0576 |
H6 |
2.8064 |
-0.0326 |
-0.8572 |
|
-2.8007 |
-0.1938 |
-0.8545 |
H7 |
3.2002 |
-0.9200 |
0.6283 |
|
-3.1422 |
-1.0994 |
0.6331 |
H8 |
2.0204 |
-1.5869 |
-0.5101 |
|
-1.9273 |
-1.7003 |
-0.5052 |
C9 |
1.2747 |
0.0851 |
0.6935 |
|
-1.2769 |
0.0138 |
0.6945 |
H10 |
1.6629 |
0.9917 |
1.1701 |
|
-1.7157 |
0.8977 |
1.1699 |
H11 |
0.8113 |
-0.5336 |
1.4674 |
|
-0.7783 |
-0.5762 |
1.4692 |
C12 |
-0.9170 |
-0.9187 |
-0.6851 |
|
0.9672 |
-0.8663 |
-0.6843 |
H13 |
-0.1790 |
-1.7064 |
-0.8581 |
|
0.2750 |
-1.6950 |
-0.8551 |
S14 |
-0.0297 |
0.7102 |
-0.4639 |
|
-0.0112 |
0.7099 |
-0.4653 |
O15 |
-0.9732 |
1.6066 |
0.3237 |
|
0.8805 |
1.6600 |
0.3198 |
H16 |
-1.5184 |
-0.7946 |
-1.5917 |
|
1.5598 |
-0.7099 |
-1.5917 |
Atom - Atom Distances (Å)
|
C1 |
H2 |
H3 |
H4 |
C5 |
H6 |
H7 |
H8 |
C9 |
H10 |
H11 |
C12 |
H13 |
S14 |
O15 |
H16 |
C1 |
|
1.0937 |
1.0944 |
1.0966 |
4.2816 |
4.9620 |
5.0262 |
4.0004 |
3.3424 |
4.1475 |
2.8626 |
1.5368 |
2.2167 |
2.7806 |
2.9102 |
2.1790 |
H2 |
1.0937 |
| 1.7758 |
1.7904 |
5.1746 |
5.8485 |
5.9170 |
4.7271 |
4.3822 |
5.2297 |
3.8743 |
2.1817 |
2.7096 |
3.7313 |
3.8410 |
2.4258 |
H3 |
1.0944 |
1.7758 |
| 1.7784 |
4.0226 |
4.8845 |
4.5631 |
3.7734 |
3.1072 |
3.9005 |
2.3211 |
2.1875 |
2.4746 |
3.1868 |
3.3771 |
3.0778 |
H4 |
1.0966 |
1.7904 |
1.7784 |
| 4.7358 |
5.3249 |
5.4866 |
4.6758 |
3.5254 |
4.0906 |
3.1262 |
2.1437 |
3.0644 |
2.7246 |
2.2695 |
2.6098 |
C5 |
4.2816 |
5.1746 |
4.0226 |
4.7358 |
|
1.0953 |
1.0950 |
1.0949 |
1.5390 |
2.1844 |
2.2014 |
3.3757 |
2.8866 |
2.8098 |
4.0739 |
4.1999 |
H6 |
4.9620 |
5.8485 |
4.8845 |
5.3249 |
1.0953 |
| 1.7746 |
1.7760 |
2.1827 |
2.5430 |
3.1041 |
3.8312 |
3.4225 |
2.9580 |
4.2857 |
4.4524 |
H7 |
5.0262 |
5.9170 |
4.5631 |
5.4866 |
1.0950 |
1.7746 |
| 1.7699 |
2.1730 |
2.5123 |
2.5614 |
4.3216 |
3.7745 |
3.7793 |
4.8882 |
5.2162 |
H8 |
4.0004 |
4.7271 |
3.7734 |
4.6758 |
1.0949 |
1.7760 |
1.7699 |
| 2.1910 |
3.0985 |
2.5461 |
3.0176 |
2.2300 |
3.0793 |
4.4560 |
3.7843 |
C9 |
3.3424 |
4.3822 |
3.1072 |
3.5254 |
1.5390 |
2.1827 |
2.1730 |
2.1910 |
|
1.0953 |
1.0940 |
2.7770 |
2.7803 |
1.8525 |
2.7395 |
3.7145 |
H10 |
4.1475 |
5.2297 |
3.9005 |
4.0906 |
2.1844 |
2.5430 |
2.5123 |
3.0985 |
1.0953 |
| 1.7722 |
3.7077 |
3.8452 |
2.3695 |
2.8362 |
4.5759 |
H11 |
2.8626 |
3.8743 |
2.3211 |
3.1262 |
2.2014 |
3.1041 |
2.5614 |
2.5461 |
1.0940 |
1.7722 |
| 2.7872 |
2.7864 |
2.4464 |
3.0122 |
3.8540 |
C12 |
1.5368 |
2.1817 |
2.1875 |
2.1437 |
3.3757 |
3.8312 |
4.3216 |
3.0176 |
2.7770 |
3.7077 |
2.7872 |
|
1.0932 |
1.8680 |
2.7199 |
1.0950 |
H13 |
2.2167 |
2.7096 |
2.4746 |
3.0644 |
2.8866 |
3.4225 |
3.7745 |
2.2300 |
2.7803 |
3.8452 |
2.7864 |
1.0932 |
| 2.4530 |
3.6060 |
1.7786 |
S14 |
2.7806 |
3.7313 |
3.1868 |
2.7246 |
2.8098 |
2.9580 |
3.7793 |
3.0793 |
1.8525 |
2.3695 |
2.4464 |
1.8680 |
2.4530 |
| 1.5212 |
2.3984 |
O15 |
2.9102 |
3.8410 |
3.3771 |
2.2695 |
4.0739 |
4.2857 |
4.8882 |
4.4560 |
2.7395 |
2.8362 |
3.0122 |
2.7199 |
3.6060 |
1.5212 |
| 3.1195 |
H16 |
2.1790 |
2.4258 |
3.0778 |
2.6098 |
4.1999 |
4.4524 |
5.2162 |
3.7843 |
3.7145 |
4.5759 |
3.8540 |
1.0950 |
1.7786 |
2.3984 |
3.1195 |
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Maximum atom distance is 5.9170Å
between atoms H2 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C12 |
S14 |
109.122 |
|
C5 |
C9 |
S14 |
111.551 |
C9 |
S14 |
C12 |
96.558 |
|
C9 |
S14 |
O15 |
108.184 |
C12 |
S14 |
O15 |
106.289 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C12 |
H13 |
113.817 |
|
C1 |
C12 |
H16 |
110.659 |
H2 |
C1 |
H3 |
108.497 |
|
H2 |
C1 |
H4 |
109.651 |
H2 |
C1 |
C12 |
110.944 |
|
H3 |
C1 |
H4 |
108.523 |
H3 |
C1 |
C12 |
111.369 |
|
H4 |
C1 |
C12 |
107.817 |
C5 |
C9 |
H10 |
110.909 |
|
C5 |
C9 |
H11 |
112.357 |
H6 |
C5 |
H7 |
108.232 |
|
H6 |
C5 |
H8 |
108.366 |
H6 |
C5 |
C9 |
110.782 |
|
H7 |
C5 |
H8 |
107.847 |
H7 |
C5 |
C9 |
110.033 |
|
H8 |
C5 |
C9 |
111.470 |
H10 |
C9 |
H11 |
108.086 |
|
H10 |
C9 |
S14 |
104.014 |
H11 |
C9 |
S14 |
109.545 |
|
H13 |
C12 |
S14 |
109.047 |
H13 |
C12 |
H16 |
108.745 |
|
S14 |
C12 |
H16 |
105.075 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.