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	hartrees
Energy at 0K	-478.045764
Energy at 298.15K
HF Energy	-478.045764
Nuclear repulsion energy	111.191352

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁	3154	3154	10.03	92.50	0.64	0.78
2	A₁	3046	3046	32.05	343.75	0.00	0.00
3	A₁	1492	1492	1.21	7.49	0.75	0.86
4	A₁	1377	1377	0.17	0.72	0.14	0.24
5	A₁	1060	1060	10.84	0.36	0.19	0.32
6	A₁	715	715	2.48	19.27	0.08	0.15
7	A₁	272	272	0.05	3.04	0.64	0.78
8	A₂	3133	3133	0.00	19.28	0.75	0.86
9	A₂	1470	1470	0.00	10.29	0.75	0.86
10	A₂	963	963	0.00	0.13	0.75	0.86
11	A₂	189	189	0.00	0.09	0.75	0.86
12	B₁	3125	3125	23.06	122.95	0.75	0.86
13	B₁	1479	1479	15.90	0.04	0.75	0.86
14	B₁	998	998	4.70	0.01	0.75	0.86
15	B₁	194	194	0.95	0.05	0.75	0.86
16	B₂	3154	3154	2.58	47.71	0.75	0.86
17	B₂	3050	3050	27.60	4.73	0.75	0.86
18	B₂	1485	1485	16.29	0.13	0.75	0.86
19	B₂	1354	1354	2.54	0.07	0.75	0.86
20	B₂	921	921	0.40	0.16	0.75	0.86
21	B₂	769	769	0.02	7.18	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.657
C2	0.000	1.374	-0.509
C3	0.000	-1.374	-0.509
H4	0.000	2.292	0.073
H5	0.000	-2.292	0.073
H6	0.891	1.354	-1.136
H7	-0.891	1.354	-1.136
H8	-0.891	-1.354	-1.136
H9	0.891	-1.354	-1.136

	S1	C2	C3	H4	H5	H6	H7	H8	H9
S1		1.8019	1.8019	2.3656	2.3656	2.4163	2.4163	2.4163	2.4163
C2	1.8019		2.7477	1.0875	3.7122	1.0889	1.0889	2.9371	2.9371
C3	1.8019	2.7477		3.7122	1.0875	2.9371	2.9371	1.0889	1.0889
H4	2.3656	1.0875	3.7122		4.5849	1.7703	1.7703	3.9434	3.9434
H5	2.3656	3.7122	1.0875	4.5849		3.9434	3.9434	1.7703	1.7703
H6	2.4163	1.0889	2.9371	1.7703	3.9434		1.7811	3.2414	2.7082
H7	2.4163	1.0889	2.9371	1.7703	3.9434	1.7811		2.7082	3.2414
H8	2.4163	2.9371	1.0889	3.9434	1.7703	3.2414	2.7082		1.7811
H9	2.4163	2.9371	1.0889	3.9434	1.7703	2.7082	3.2414	1.7811

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	H4	107.320	S1	C2	H6	110.997
S1	C2	H7	110.997	S1	C3	H5	107.320
S1	C3	H8	110.997	S1	C3	H9	110.997
C2	S1	C3	99.361	H4	C2	H6	108.855
H4	C2	H7	108.855	H5	C3	H8	108.855
H5	C3	H9	108.855	H6	C2	H7	109.739
H8	C3	H9	109.739

All results from a given calculation for CH₃SCH₃ (Dimethyl sulfide)

using model chemistry: wB97X-D/aug-cc-pVQZ

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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Number	Element	Mulliken
1	S	0.226
2	C	-0.463
3	C	-0.463
4	H	0.183
5	H	0.183
6	H	0.084
7	H	0.084
8	H	0.084
9	H	0.084

<r²>	75.692
(<r²>)^1/2	8.700

All results from a given calculation for CH3SCH3 (Dimethyl sulfide)

using model chemistry: wB97X-D/aug-cc-pVQZ

States and conformations

All results from a given calculation for CH₃SCH₃ (Dimethyl sulfide)