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	hartrees
Energy at 0K	-517.041838
Energy at 298.15K
Nuclear repulsion energy	169.192914

Atom	x (Å)	y (Å)	z (Å)
C1	1.713	-1.346	0.000
H2	1.756	-2.455	0.000
H3	2.231	-0.995	0.885
H4	2.231	-0.995	-0.885
C5	0.239	-0.937	0.000
H6	-0.260	-1.334	-0.883
H7	-0.260	-1.334	0.883
S8	0.000	0.869	0.000
C9	-1.809	0.765	0.000
H10	-2.165	0.256	-0.889
H11	-2.165	0.256	0.889
H12	-2.226	1.801	0.000

	C1	H2	H3	H4	C5	H6	H7	S8	C9	H10	H11	H12
C1		1.1105	1.0837	1.0837	1.5291	2.1616	2.1616	2.7999	4.1052	4.2882	4.2882	5.0411
H2	1.1105		1.7721	1.7721	2.1460	2.4703	2.4703	3.7601	4.8038	4.8491	4.8491	5.8285
H3	1.0837	1.7721		1.7702	2.1802	3.0735	2.5138	3.0392	4.4941	4.9023	4.5700	5.3351
H4	1.0837	1.7721	1.7702		2.1802	2.5138	3.0735	3.0392	4.4941	4.5700	4.9023	5.3351
C5	1.5291	2.1460	2.1802	2.1802		1.0895	1.0895	1.8227	2.6628	2.8271	2.8271	3.6843
H6	2.1616	2.4703	3.0735	2.5138	1.0895		1.7668	2.3885	2.7540	2.4812	3.0492	3.8044
H7	2.1616	2.4703	2.5138	3.0735	1.0895	1.7668		2.3885	2.7540	3.0492	2.4812	3.8044
S8	2.7999	3.7601	3.0392	3.0392	1.8227	2.3885	2.3885		1.8116	2.4193	2.4193	2.4130
C9	4.1052	4.8038	4.4941	4.4941	2.6628	2.7540	2.7540	1.8116		1.0846	1.0846	1.1168
H10	4.2882	4.8491	4.9023	4.5700	2.8271	2.4812	3.0492	2.4193	1.0846		1.7781	1.7834
H11	4.2882	4.8491	4.5700	4.9023	2.8271	3.0492	2.4812	2.4193	1.0846	1.7781		1.7834
H12	5.0411	5.8285	5.3351	5.3351	3.6843	3.8044	3.8044	2.4130	1.1168	1.7834	1.7834

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.140	C1	C5	H7	110.140
C1	C5	S8	113.016	H2	C1	H3	107.717
H2	C1	H4	107.717	H2	C1	C5	107.724
H3	C1	H4	109.511	H3	C1	C5	111.986
H4	C1	C5	111.986	C5	S8	C9	94.226
H6	C5	H7	108.352	H6	C5	S8	107.518
H7	C5	S8	107.518	S8	C9	H10	110.789
S8	C9	H11	110.789	S8	C9	H12	108.646
H10	C9	H11	110.110	H10	C9	H12	108.209
H11	C9	H12	108.209

Number	Element	Mulliken
1	C	-0.525
2	H	0.174
3	H	0.191
4	H	0.191
5	C	-0.464
6	H	0.193
7	H	0.193
8	S	0.110
9	C	-0.666
10	H	0.201
11	H	0.201
12	H	0.201

All results from a given calculation for CH₃SCH₂CH₃ (Ethane, (methylthio)-)

using model chemistry: HSEh1PBE/6-31G*

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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	x	y	z	Total
	-1.009	-1.494	0.000	1.803
CHELPG
AIM
ESP

<r²>	137.174
(<r²>)^1/2	11.712

All results from a given calculation for CH3SCH2CH3 (Ethane, (methylthio)-)

using model chemistry: HSEh1PBE/6-31G*

States and conformations

All results from a given calculation for CH₃SCH₂CH₃ (Ethane, (methylthio)-)