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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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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
G4
This model chemistry uses a geometry from
B3LYP/6-31G(2df,p)
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| S1 |
0.0000 |
0.0000 |
0.5584 |
|
0.5584 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
1.3998 |
-0.6205 |
|
-0.6205 |
0.0000 |
1.3998 |
| C3 |
0.0000 |
-1.3998 |
-0.6205 |
|
-0.6205 |
0.0000 |
-1.3998 |
| C4 |
0.0000 |
2.7280 |
0.1343 |
|
0.1343 |
0.0000 |
2.7280 |
| C5 |
0.0000 |
-2.7280 |
0.1343 |
|
0.1343 |
0.0000 |
-2.7280 |
| H6 |
0.8856 |
1.3197 |
-1.2594 |
|
-1.2594 |
0.8856 |
1.3197 |
| H7 |
-0.8856 |
1.3197 |
-1.2594 |
|
-1.2594 |
-0.8856 |
1.3197 |
| H8 |
0.8856 |
-1.3197 |
-1.2594 |
|
-1.2594 |
0.8856 |
-1.3197 |
| H9 |
-0.8856 |
-1.3197 |
-1.2594 |
|
-1.2594 |
-0.8856 |
-1.3197 |
| H10 |
0.0000 |
3.5641 |
-0.5722 |
|
-0.5722 |
0.0000 |
3.5641 |
| H11 |
0.0000 |
-3.5641 |
-0.5722 |
|
-0.5722 |
0.0000 |
-3.5641 |
| H12 |
-0.8852 |
2.8211 |
0.7703 |
|
0.7703 |
-0.8852 |
2.8211 |
| H13 |
0.8852 |
2.8211 |
0.7703 |
|
0.7703 |
0.8852 |
2.8211 |
| H14 |
0.8852 |
-2.8211 |
0.7703 |
|
0.7703 |
0.8852 |
-2.8211 |
| H15 |
-0.8852 |
-2.8211 |
0.7703 |
|
0.7703 |
-0.8852 |
-2.8211 |
Atom - Atom Distances (Å)
| |
S1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
| S1 |
| 1.8301 |
1.8301 |
2.7608 |
2.7608 |
2.4146 |
2.4146 |
2.4146 |
2.4146 |
3.7392 |
3.7392 |
2.9643 |
2.9643 |
2.9643 |
2.9643 |
| C2 |
1.8301 |
| 2.7997 |
1.5277 |
4.1963 |
1.0950 |
1.0950 |
2.9306 |
2.9306 |
2.1648 |
4.9642 |
2.1767 |
2.1767 |
4.5315 |
4.5315 |
| C3 |
1.8301 |
2.7997 |
| 4.1963 |
1.5277 |
2.9306 |
2.9306 |
1.0950 |
1.0950 |
4.9642 |
2.1648 |
4.5315 |
4.5315 |
2.1767 |
2.1767 |
| C4 |
2.7608 |
1.5277 |
4.1963 |
| 5.4560 |
2.1703 |
2.1703 |
4.3715 |
4.3715 |
1.0947 |
6.3317 |
1.0940 |
1.0940 |
5.6552 |
5.6552 |
| C5 |
2.7608 |
4.1963 |
1.5277 |
5.4560 |
| 4.3715 |
4.3715 |
2.1703 |
2.1703 |
6.3317 |
1.0947 |
5.6552 |
5.6552 |
1.0940 |
1.0940 |
| H6 |
2.4146 |
1.0950 |
2.9306 |
2.1703 |
4.3715 |
| 1.7712 |
2.6394 |
3.1786 |
2.5088 |
5.0108 |
3.0838 |
2.5247 |
4.6115 |
4.9398 |
| H7 |
2.4146 |
1.0950 |
2.9306 |
2.1703 |
4.3715 |
1.7712 |
| 3.1786 |
2.6394 |
2.5088 |
5.0108 |
2.5247 |
3.0838 |
4.9398 |
4.6115 |
| H8 |
2.4146 |
2.9306 |
1.0950 |
4.3715 |
2.1703 |
2.6394 |
3.1786 |
| 1.7712 |
5.0108 |
2.5088 |
4.9398 |
4.6115 |
2.5247 |
3.0838 |
| H9 |
2.4146 |
2.9306 |
1.0950 |
4.3715 |
2.1703 |
3.1786 |
2.6394 |
1.7712 |
| 5.0108 |
2.5088 |
4.6115 |
4.9398 |
3.0838 |
2.5247 |
| H10 |
3.7392 |
2.1648 |
4.9642 |
1.0947 |
6.3317 |
2.5088 |
2.5088 |
5.0108 |
5.0108 |
| 7.1283 |
1.7715 |
1.7715 |
6.5847 |
6.5847 |
| H11 |
3.7392 |
4.9642 |
2.1648 |
6.3317 |
1.0947 |
5.0108 |
5.0108 |
2.5088 |
2.5088 |
7.1283 |
| 6.5847 |
6.5847 |
1.7715 |
1.7715 |
| H12 |
2.9643 |
2.1767 |
4.5315 |
1.0940 |
5.6552 |
3.0838 |
2.5247 |
4.9398 |
4.6115 |
1.7715 |
6.5847 |
| 1.7705 |
5.9135 |
5.6423 |
| H13 |
2.9643 |
2.1767 |
4.5315 |
1.0940 |
5.6552 |
2.5247 |
3.0838 |
4.6115 |
4.9398 |
1.7715 |
6.5847 |
1.7705 |
| 5.6423 |
5.9135 |
| H14 |
2.9643 |
4.5315 |
2.1767 |
5.6552 |
1.0940 |
4.6115 |
4.9398 |
2.5247 |
3.0838 |
6.5847 |
1.7715 |
5.9135 |
5.6423 |
| 1.7705 |
| H15 |
2.9643 |
4.5315 |
2.1767 |
5.6552 |
1.0940 |
4.9398 |
4.6115 |
3.0838 |
2.5247 |
6.5847 |
1.7715 |
5.6423 |
5.9135 |
1.7705 |
|
Maximum atom distance is 7.1283Å
between atoms H10 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C2 |
C4 |
110.278 |
|
S1 |
C3 |
C5 |
110.278 |
|
C2 |
S1 |
C3 |
100.028 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C2 |
H6 |
108.857 |
|
S1 |
C2 |
H7 |
108.857 |
|
S1 |
C3 |
H8 |
108.857 |
|
S1 |
C3 |
H9 |
108.857 |
|
C2 |
C4 |
H10 |
110.058 |
|
C2 |
C4 |
H12 |
111.170 |
|
C2 |
C4 |
H13 |
111.170 |
|
C3 |
C5 |
H11 |
110.058 |
|
C3 |
C5 |
H14 |
111.170 |
|
C3 |
C5 |
H15 |
111.170 |
|
C4 |
C2 |
H6 |
110.419 |
|
C4 |
C2 |
H7 |
110.419 |
|
C5 |
C3 |
H8 |
110.419 |
|
C5 |
C3 |
H9 |
110.419 |
|
H6 |
C2 |
H7 |
107.953 |
|
H8 |
C3 |
H9 |
107.953 |
|
H10 |
C4 |
H12 |
108.120 |
|
H10 |
C4 |
H13 |
108.120 |
|
H11 |
C5 |
H14 |
108.120 |
|
H11 |
C5 |
H15 |
108.120 |
|
H12 |
C4 |
H13 |
108.092 |
|
H14 |
C5 |
H15 |
108.092 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.