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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 C2H5SC2H5 (Diethyl sulfide)
1A1 C2V
1910171554
InChI=1S/C4H10S/c1-3-5-4-2/h3-4H2,1-2H3 INChIKey=LJSQFQKUNVCTIA-UHFFFAOYSA-N
MP2=FULL/cc-pVTZ
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| S1 |
0.0000 |
0.0000 |
0.4509 |
|
0.4509 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
1.3904 |
-0.6267 |
|
-0.6267 |
0.0000 |
1.3904 |
| C3 |
0.0000 |
-1.3904 |
-0.6267 |
|
-0.6267 |
0.0000 |
-1.3904 |
| C4 |
0.0000 |
2.6540 |
0.2248 |
|
0.2248 |
0.0000 |
2.6540 |
| C5 |
0.0000 |
-2.6540 |
0.2248 |
|
0.2248 |
0.0000 |
-2.6540 |
| H6 |
0.8645 |
1.3743 |
-1.2383 |
|
-1.2383 |
0.8645 |
1.3743 |
| H7 |
-0.8645 |
1.3743 |
-1.2383 |
|
-1.2383 |
-0.8645 |
1.3743 |
| H8 |
0.8645 |
-1.3743 |
-1.2383 |
|
-1.2383 |
0.8645 |
-1.3743 |
| H9 |
-0.8645 |
-1.3743 |
-1.2383 |
|
-1.2383 |
-0.8645 |
-1.3743 |
| H10 |
0.0000 |
3.5061 |
-0.4080 |
|
-0.4080 |
0.0000 |
3.5061 |
| H11 |
0.0000 |
-3.5061 |
-0.4080 |
|
-0.4080 |
0.0000 |
-3.5061 |
| H12 |
-0.8665 |
2.6695 |
0.8444 |
|
0.8444 |
-0.8665 |
2.6695 |
| H13 |
0.8665 |
2.6695 |
0.8444 |
|
0.8444 |
0.8665 |
2.6695 |
| H14 |
0.8665 |
-2.6695 |
0.8444 |
|
0.8444 |
0.8665 |
-2.6695 |
| H15 |
-0.8665 |
-2.6695 |
0.8444 |
|
0.8444 |
-0.8665 |
-2.6695 |
Atom - Atom Distances (Å)
| |
S1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
| S1 |
| 1.7591 |
1.7591 |
2.6636 |
2.6636 |
2.3429 |
2.3429 |
2.3429 |
2.3429 |
3.6098 |
3.6098 |
2.8340 |
2.8340 |
2.8340 |
2.8340 |
| C2 |
1.7591 |
| 2.7807 |
1.5238 |
4.1330 |
1.0590 |
1.0590 |
2.9605 |
2.9605 |
2.1270 |
4.9014 |
2.1334 |
2.1334 |
4.4042 |
4.4042 |
| C3 |
1.7591 |
2.7807 |
| 4.1330 |
1.5238 |
2.9605 |
2.9605 |
1.0590 |
1.0590 |
4.9014 |
2.1270 |
4.4042 |
4.4042 |
2.1334 |
2.1334 |
| C4 |
2.6636 |
1.5238 |
4.1330 |
| 5.3080 |
2.1273 |
2.1273 |
4.3721 |
4.3721 |
1.0614 |
6.1925 |
1.0653 |
1.0653 |
5.4290 |
5.4290 |
| C5 |
2.6636 |
4.1330 |
1.5238 |
5.3080 |
| 4.3721 |
4.3721 |
2.1273 |
2.1273 |
6.1925 |
1.0614 |
5.4290 |
5.4290 |
1.0653 |
1.0653 |
| H6 |
2.3429 |
1.0590 |
2.9605 |
2.1273 |
4.3721 |
| 1.7289 |
2.7487 |
3.2472 |
2.4456 |
5.0255 |
3.0018 |
2.4525 |
4.5486 |
4.8668 |
| H7 |
2.3429 |
1.0590 |
2.9605 |
2.1273 |
4.3721 |
1.7289 |
| 3.2472 |
2.7487 |
2.4456 |
5.0255 |
2.4525 |
3.0018 |
4.8668 |
4.5486 |
| H8 |
2.3429 |
2.9605 |
1.0590 |
4.3721 |
2.1273 |
2.7487 |
3.2472 |
| 1.7289 |
5.0255 |
2.4456 |
4.8668 |
4.5486 |
2.4525 |
3.0018 |
| H9 |
2.3429 |
2.9605 |
1.0590 |
4.3721 |
2.1273 |
3.2472 |
2.7487 |
1.7289 |
| 5.0255 |
2.4456 |
4.5486 |
4.8668 |
3.0018 |
2.4525 |
| H10 |
3.6098 |
2.1270 |
4.9014 |
1.0614 |
6.1925 |
2.4456 |
2.4456 |
5.0255 |
5.0255 |
| 7.0122 |
1.7377 |
1.7377 |
6.3606 |
6.3606 |
| H11 |
3.6098 |
4.9014 |
2.1270 |
6.1925 |
1.0614 |
5.0255 |
5.0255 |
2.4456 |
2.4456 |
7.0122 |
| 6.3606 |
6.3606 |
1.7377 |
1.7377 |
| H12 |
2.8340 |
2.1334 |
4.4042 |
1.0653 |
5.4290 |
3.0018 |
2.4525 |
4.8668 |
4.5486 |
1.7377 |
6.3606 |
| 1.7329 |
5.6131 |
5.3389 |
| H13 |
2.8340 |
2.1334 |
4.4042 |
1.0653 |
5.4290 |
2.4525 |
3.0018 |
4.5486 |
4.8668 |
1.7377 |
6.3606 |
1.7329 |
| 5.3389 |
5.6131 |
| H14 |
2.8340 |
4.4042 |
2.1334 |
5.4290 |
1.0653 |
4.5486 |
4.8668 |
2.4525 |
3.0018 |
6.3606 |
1.7377 |
5.6131 |
5.3389 |
| 1.7329 |
| H15 |
2.8340 |
4.4042 |
2.1334 |
5.4290 |
1.0653 |
4.8668 |
4.5486 |
3.0018 |
2.4525 |
6.3606 |
1.7377 |
5.3389 |
5.6131 |
1.7329 |
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Maximum atom distance is 7.0122Å
between atoms H10 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C2 |
C4 |
108.246 |
|
S1 |
C3 |
C5 |
108.246 |
|
C2 |
S1 |
C3 |
104.444 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C2 |
H6 |
109.986 |
|
S1 |
C2 |
H7 |
109.986 |
|
S1 |
C3 |
H8 |
109.986 |
|
S1 |
C3 |
H9 |
109.986 |
|
C2 |
C4 |
H10 |
109.424 |
|
C2 |
C4 |
H12 |
109.699 |
|
C2 |
C4 |
H13 |
109.699 |
|
C3 |
C5 |
H11 |
109.424 |
|
C3 |
C5 |
H14 |
109.699 |
|
C3 |
C5 |
H15 |
109.699 |
|
C4 |
C2 |
H6 |
109.588 |
|
C4 |
C2 |
H7 |
109.588 |
|
C5 |
C3 |
H8 |
109.588 |
|
C5 |
C3 |
H9 |
109.588 |
|
H6 |
C2 |
H7 |
109.429 |
|
H8 |
C3 |
H9 |
109.429 |
|
H10 |
C4 |
H12 |
109.580 |
|
H10 |
C4 |
H13 |
109.580 |
|
H11 |
C5 |
H14 |
109.580 |
|
H11 |
C5 |
H15 |
109.580 |
|
H12 |
C4 |
H13 |
108.844 |
|
H14 |
C5 |
H15 |
108.844 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.