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	hartrees
Energy at 0K	-477.764034
Energy at 298.15K
HF Energy	-477.764034
Nuclear repulsion energy	110.472138

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	3063	3063	10.23	100.64	0.60	0.75
2	A₁	2958	2958	34.53	336.30	0.00	0.00
3	A₁	1434	1434	0.56	8.12	0.75	0.86
4	A₁	1310	1310	0.27	0.61	0.55	0.71
5	A₁	1013	1013	10.21	0.27	0.18	0.31
6	A₁	681	681	2.37	15.27	0.07	0.13
7	A₁	254	254	0.09	3.58	0.62	0.77
8	A₂	3037	3037	0.00	25.76	0.75	0.86
9	A₂	1410	1410	0.00	11.74	0.75	0.86
10	A₂	917	917	0.00	0.18	0.75	0.86
11	A₂	183	183	0.00	0.14	0.75	0.86
12	B₁	3028	3028	25.12	141.69	0.75	0.86
13	B₁	1419	1419	14.91	0.08	0.75	0.86
14	B₁	953	953	4.92	0.00	0.75	0.86
15	B₁	178	178	0.99	0.05	0.75	0.86
16	B₂	3064	3064	1.76	53.12	0.75	0.86
17	B₂	2962	2962	29.78	8.36	0.75	0.86
18	B₂	1426	1426	18.07	0.41	0.75	0.86
19	B₂	1286	1286	3.22	0.56	0.75	0.86
20	B₂	876	876	0.49	0.45	0.75	0.86
21	B₂	731	731	0.03	5.53	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.658
C2	0.000	1.384	-0.511
C3	0.000	-1.384	-0.511
H4	0.000	2.305	0.084
H5	0.000	-2.305	0.084
H6	0.899	1.370	-1.142
H7	-0.899	1.370	-1.142
H8	-0.899	-1.370	-1.142
H9	0.899	-1.370	-1.142

	S1	C2	C3	H4	H5	H6	H7	H8	H9
S1		1.8117	1.8117	2.3755	2.3755	2.4347	2.4347	2.4347	2.4347
C2	1.8117		2.7675	1.0965	3.7363	1.0983	1.0983	2.9648	2.9648
C3	1.8117	2.7675		3.7363	1.0965	2.9648	2.9648	1.0983	1.0983
H4	2.3755	1.0965	3.7363		4.6099	1.7845	1.7845	3.9771	3.9771
H5	2.3755	3.7363	1.0965	4.6099		3.9771	3.9771	1.7845	1.7845
H6	2.4347	1.0983	2.9648	1.7845	3.9771		1.7971	3.2771	2.7403
H7	2.4347	1.0983	2.9648	1.7845	3.9771	1.7971		2.7403	3.2771
H8	2.4347	2.9648	1.0983	3.9771	1.7845	3.2771	2.7403		1.7971
H9	2.4347	2.9648	1.0983	3.9771	1.7845	2.7403	3.2771	1.7971

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	H4	106.949	S1	C2	H6	111.200
S1	C2	H7	111.200	S1	C3	H5	106.949
S1	C3	H8	111.200	S1	C3	H9	111.200
C2	S1	C3	99.595	H4	C2	H6	108.795
H4	C2	H7	108.795	H5	C3	H8	108.795
H5	C3	H9	108.795	H6	C2	H7	109.804
H8	C3	H9	109.804

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

using model chemistry: PBEPBEultrafine/6-311+G(3df,2p)

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	-0.148
2	C	-0.370
3	C	-0.370
4	H	0.148
5	H	0.148
6	H	0.148
7	H	0.148
8	H	0.148
9	H	0.148

<r²>	76.726
(<r²>)^1/2	8.759

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

using model chemistry: PBEPBEultrafine/6-311+G(3df,2p)

States and conformations

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