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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
HF/6-31G*
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| S1 |
0.0000 |
0.0000 |
0.5465 |
|
0.5465 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
1.3966 |
-0.6163 |
|
-0.6163 |
1.3966 |
0.0000 |
| C3 |
0.0000 |
-1.3966 |
-0.6163 |
|
-0.6163 |
-1.3966 |
0.0000 |
| C4 |
0.0000 |
2.7216 |
0.1410 |
|
0.1410 |
2.7216 |
0.0000 |
| C5 |
0.0000 |
-2.7216 |
0.1410 |
|
0.1410 |
-2.7216 |
0.0000 |
| H6 |
0.8764 |
1.3278 |
-1.2506 |
|
-1.2506 |
1.3278 |
0.8764 |
| H7 |
-0.8764 |
1.3278 |
-1.2506 |
|
-1.2506 |
1.3278 |
-0.8764 |
| H8 |
0.8764 |
-1.3278 |
-1.2506 |
|
-1.2506 |
-1.3278 |
0.8764 |
| H9 |
-0.8764 |
-1.3278 |
-1.2506 |
|
-1.2506 |
-1.3278 |
-0.8764 |
| H10 |
0.0000 |
3.5501 |
-0.5600 |
|
-0.5600 |
3.5501 |
0.0000 |
| H11 |
0.0000 |
-3.5501 |
-0.5600 |
|
-0.5600 |
-3.5501 |
0.0000 |
| H12 |
-0.8784 |
2.8126 |
0.7703 |
|
0.7703 |
2.8126 |
-0.8784 |
| H13 |
0.8784 |
2.8126 |
0.7703 |
|
0.7703 |
2.8126 |
0.8784 |
| H14 |
0.8784 |
-2.8126 |
0.7703 |
|
0.7703 |
-2.8126 |
0.8784 |
| H15 |
-0.8784 |
-2.8126 |
0.7703 |
|
0.7703 |
-2.8126 |
-0.8784 |
Atom - Atom Distances (Å)
| |
S1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
| S1 |
| 1.8173 |
1.8173 |
2.7516 |
2.7516 |
2.4002 |
2.4002 |
2.4002 |
2.4002 |
3.7185 |
3.7185 |
2.9551 |
2.9551 |
2.9551 |
2.9551 |
| C2 |
1.8173 |
| 2.7932 |
1.5261 |
4.1872 |
1.0840 |
1.0840 |
2.9314 |
2.9314 |
2.1542 |
4.9470 |
2.1678 |
2.1678 |
4.5179 |
4.5179 |
| C3 |
1.8173 |
2.7932 |
| 4.1872 |
1.5261 |
2.9314 |
2.9314 |
1.0840 |
1.0840 |
4.9470 |
2.1542 |
4.5179 |
4.5179 |
2.1678 |
2.1678 |
| C4 |
2.7516 |
1.5261 |
4.1872 |
| 5.4431 |
2.1557 |
2.1557 |
4.3706 |
4.3706 |
1.0853 |
6.3107 |
1.0844 |
1.0844 |
5.6387 |
5.6387 |
| C5 |
2.7516 |
4.1872 |
1.5261 |
5.4431 |
| 4.3706 |
4.3706 |
2.1557 |
2.1557 |
6.3107 |
1.0853 |
5.6387 |
5.6387 |
1.0844 |
1.0844 |
| H6 |
2.4002 |
1.0840 |
2.9314 |
2.1557 |
4.3706 |
| 1.7528 |
2.6556 |
3.1819 |
2.4866 |
5.0039 |
3.0607 |
2.5077 |
4.6073 |
4.9302 |
| H7 |
2.4002 |
1.0840 |
2.9314 |
2.1557 |
4.3706 |
1.7528 |
| 3.1819 |
2.6556 |
2.4866 |
5.0039 |
2.5077 |
3.0607 |
4.9302 |
4.6073 |
| H8 |
2.4002 |
2.9314 |
1.0840 |
4.3706 |
2.1557 |
2.6556 |
3.1819 |
| 1.7528 |
5.0039 |
2.4866 |
4.9302 |
4.6073 |
2.5077 |
3.0607 |
| H9 |
2.4002 |
2.9314 |
1.0840 |
4.3706 |
2.1557 |
3.1819 |
2.6556 |
1.7528 |
| 5.0039 |
2.4866 |
4.6073 |
4.9302 |
3.0607 |
2.5077 |
| H10 |
3.7185 |
2.1542 |
4.9470 |
1.0853 |
6.3107 |
2.4866 |
2.4866 |
5.0039 |
5.0039 |
| 7.1001 |
1.7564 |
1.7564 |
6.5593 |
6.5593 |
| H11 |
3.7185 |
4.9470 |
2.1542 |
6.3107 |
1.0853 |
5.0039 |
5.0039 |
2.4866 |
2.4866 |
7.1001 |
| 6.5593 |
6.5593 |
1.7564 |
1.7564 |
| H12 |
2.9551 |
2.1678 |
4.5179 |
1.0844 |
5.6387 |
3.0607 |
2.5077 |
4.9302 |
4.6073 |
1.7564 |
6.5593 |
| 1.7567 |
5.8931 |
5.6252 |
| H13 |
2.9551 |
2.1678 |
4.5179 |
1.0844 |
5.6387 |
2.5077 |
3.0607 |
4.6073 |
4.9302 |
1.7564 |
6.5593 |
1.7567 |
| 5.6252 |
5.8931 |
| H14 |
2.9551 |
4.5179 |
2.1678 |
5.6387 |
1.0844 |
4.6073 |
4.9302 |
2.5077 |
3.0607 |
6.5593 |
1.7564 |
5.8931 |
5.6252 |
| 1.7567 |
| H15 |
2.9551 |
4.5179 |
2.1678 |
5.6387 |
1.0844 |
4.9302 |
4.6073 |
3.0607 |
2.5077 |
6.5593 |
1.7564 |
5.6252 |
5.8931 |
1.7567 |
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Maximum atom distance is 7.1001Å
between atoms H10 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C2 |
C4 |
110.470 |
|
S1 |
C3 |
C5 |
110.470 |
|
C2 |
S1 |
C3 |
100.439 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C2 |
H6 |
109.004 |
|
S1 |
C2 |
H7 |
109.004 |
|
S1 |
C3 |
H8 |
109.004 |
|
S1 |
C3 |
H9 |
109.004 |
|
C2 |
C4 |
H10 |
110.018 |
|
C2 |
C4 |
H12 |
111.155 |
|
C2 |
C4 |
H13 |
111.155 |
|
C3 |
C5 |
H11 |
110.018 |
|
C3 |
C5 |
H14 |
111.155 |
|
C3 |
C5 |
H15 |
111.155 |
|
C4 |
C2 |
H6 |
110.209 |
|
C4 |
C2 |
H7 |
110.209 |
|
C5 |
C3 |
H8 |
110.209 |
|
C5 |
C3 |
H9 |
110.209 |
|
H6 |
C2 |
H7 |
107.888 |
|
H8 |
C3 |
H9 |
107.888 |
|
H10 |
C4 |
H12 |
108.105 |
|
H10 |
C4 |
H13 |
108.105 |
|
H11 |
C5 |
H14 |
108.105 |
|
H11 |
C5 |
H15 |
108.105 |
|
H12 |
C4 |
H13 |
108.193 |
|
H14 |
C5 |
H15 |
108.193 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.