CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C1	¹A^'

Energy calculated at MP2/6-31+G**

	hartrees
Energy at 0K	-594.729505
Energy at 298.15K
HF Energy	-593.858389
Nuclear repulsion energy	315.191341

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at MP2/6-31+G**

Rotational Constants (cm^-1) from geometry optimized at MP2/6-31+G**

A	B	C
0.15660	0.05237	0.05118

See section I.F.4 to change rotational constant units

Geometric Data calculated at MP2/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.661	0.847	0.000
C2	1.430	-0.050	0.000
C3	-1.381	-1.113	1.262
C4	-1.381	-1.113	-1.262
S5	-0.055	0.995	0.000
C6	-1.381	-0.257	0.000
H7	3.563	0.234	0.000
H8	-2.279	0.367	0.000
H9	-1.403	-0.492	2.156
H10	-1.403	-0.492	-2.156
H11	2.680	1.484	0.884
H12	2.680	1.484	-0.884
H13	1.437	-0.686	-0.886
H14	1.437	-0.686	0.886
H15	-2.259	-1.763	1.266
H16	-2.259	-1.763	-1.266
H17	-0.496	-1.750	1.306
H18	-0.496	-1.750	-1.306

Atom - Atom Distances (Å)

	C1	C2	C3	C4	S5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5231	4.6664	4.6664	2.7207	4.1904	1.0903	4.9636	4.7918	4.7918	1.0896	1.0896	2.1526	2.1526	5.7117	5.7117	4.2919	4.2919
C2	1.5231		3.2597	3.2597	1.8161	2.8188	2.1517	3.7325	3.5877	3.5877	2.1668	2.1668	1.0907	1.0907	4.2599	4.2599	2.8822	2.8822
C3	4.6664	3.2597		2.5238	2.7921	1.5249	5.2774	2.1426	1.0894	3.4743	4.8352	5.2763	3.5689	2.8751	1.0922	2.7540	1.0912	2.7893
C4	4.6664	3.2597	2.5238		2.7921	1.5249	5.2774	2.1426	3.4743	1.0894	5.2763	4.8352	2.8751	3.5689	2.7540	1.0922	2.7893	1.0912
S5	2.7207	1.8161	2.7921	2.7921		1.8237	3.6975	2.3108	2.9458	2.9458	2.9156	2.9156	2.4166	2.4166	3.7508	3.7508	3.0720	3.0720
C6	4.1904	2.8188	1.5249	1.5249	1.8237		4.9684	1.0937	2.1692	2.1692	4.5058	4.5058	2.9852	2.9852	2.1547	2.1547	2.1719	2.1719
H7	1.0903	2.1517	5.2774	5.2774	3.6975	4.9684		5.8436	5.4624	5.4624	1.7675	1.7675	2.4799	2.4799	6.2836	6.2836	4.7031	4.7031
H8	4.9636	3.7325	2.1426	2.1426	2.3108	1.0937	5.8436		2.4810	2.4810	5.1593	5.1593	3.9631	3.9631	2.4786	2.4786	3.0606	3.0606
H9	4.7918	3.5877	1.0894	3.4743	2.9458	2.1692	5.4624	2.4810		4.3127	4.7109	5.4603	4.1664	3.1177	1.7723	3.7501	1.7693	3.7935
H10	4.7918	3.5877	3.4743	1.0894	2.9458	2.1692	5.4624	2.4810	4.3127		5.4603	4.7109	3.1177	4.1664	3.7501	1.7723	3.7935	1.7693
H11	1.0896	2.1668	4.8352	5.2763	2.9156	4.5058	1.7675	5.1593	4.7109	5.4603		1.7675	3.0636	2.5009	5.9228	6.2894	4.5526	5.0340
H12	1.0896	2.1668	5.2763	4.8352	2.9156	4.5058	1.7675	5.1593	5.4603	4.7109	1.7675		2.5009	3.0636	6.2894	5.9228	5.0340	4.5526
H13	2.1526	1.0907	3.5689	2.8751	2.4166	2.9852	2.4799	3.9631	4.1664	3.1177	3.0636	2.5009		1.7713	4.4102	3.8684	3.1099	2.2465
H14	2.1526	1.0907	2.8751	3.5689	2.4166	2.9852	2.4799	3.9631	3.1177	4.1664	2.5009	3.0636	1.7713		3.8684	4.4102	2.2465	3.1099
H15	5.7117	4.2599	1.0922	2.7540	3.7508	2.1547	6.2836	2.4786	1.7723	3.7501	5.9228	6.2894	4.4102	3.8684		2.5326	1.7629	3.1177
H16	5.7117	4.2599	2.7540	1.0922	3.7508	2.1547	6.2836	2.4786	3.7501	1.7723	6.2894	5.9228	3.8684	4.4102	2.5326		3.1177	1.7629
H17	4.2919	2.8822	1.0912	2.7893	3.0720	2.1719	4.7031	3.0606	1.7693	3.7935	4.5526	5.0340	3.1099	2.2465	1.7629	3.1177		2.6110
H18	4.2919	2.8822	2.7893	1.0912	3.0720	2.1719	4.7031	3.0606	3.7935	1.7693	5.0340	4.5526	2.2465	3.1099	3.1177	1.7629	2.6110

picture of Propane, 2-(ethylthio)- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S5	108.809	C1	C2	H13	109.773
C1	C2	H14	109.773	C2	C1	H7	109.727
C2	C1	H11	110.972	C2	C1	H12	110.972
C2	S5	C6	101.504	C3	C6	C4	111.686
C3	C6	S5	112.677	C3	C6	H8	108.693
C4	C6	S5	112.677	C4	C6	H8	108.693
S5	C2	H13	109.952	S5	C2	H14	109.952
S5	C6	H8	101.825	C6	C3	H9	111.048
C6	C3	H15	109.727	C6	C3	H17	111.157
C6	C4	H10	111.048	C6	C4	H16	109.727
C6	C4	H18	111.157	H7	C1	H11	108.346
H7	C1	H12	108.346	H9	C3	H15	108.665
H9	C3	H17	108.462	H10	C4	H16	108.665
H10	C4	H18	108.462	H11	C1	H12	108.396
H13	C2	H14	108.573	H15	C3	H17	107.685
H16	C4	H18	107.685

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₁₂S (Propane, 2-(ethylthio)-)

using model chemistry: MP2/6-31+G**

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C5H12S (Propane, 2-(ethylthio)-)

using model chemistry: MP2/6-31+G**

States and conformations

All results from a given calculation for C₅H₁₂S (Propane, 2-(ethylthio)-)