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	hartrees
Energy at 0K	-477.805773
Energy at 298.15K	-477.799892
HF Energy	-478.027238
Nuclear repulsion energy	110.280216

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	3139	3029	11.06	95.04	0.67	0.80
2	A₁	3036	2930	28.04	227.47	0.00	0.00
3	A₁	1487	1435	0.00	23.10	0.75	0.86
4	A₁	1364	1317	2.46	2.92	0.25	0.40
5	A₁	1050	1014	13.75	5.07	0.55	0.71
6	A₁	687	663	3.01	15.83	0.12	0.22
7	A₁	260	251	0.14	2.22	0.60	0.75
8	A₂	3120	3011	0.00	15.02	0.75	0.86
9	A₂	1462	1411	0.00	30.57	0.75	0.86
10	A₂	949	916	0.00	3.90	0.75	0.86
11	A₂	185	178	0.00	0.09	0.75	0.86
12	B₁	3113	3005	27.65	110.86	0.75	0.86
13	B₁	1472	1421	11.15	0.03	0.75	0.86
14	B₁	986	951	5.61	3.88	0.75	0.86
15	B₁	181	175	1.01	0.01	0.75	0.86
16	B₂	3139	3029	3.03	50.39	0.75	0.86
17	B₂	3039	2933	25.72	1.04	0.75	0.86
18	B₂	1479	1427	15.69	0.14	0.75	0.86
19	B₂	1339	1292	10.49	4.10	0.75	0.86
20	B₂	909	877	0.50	2.13	0.75	0.86
21	B₂	739	713	0.10	7.36	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.660
C2	0.000	1.390	-0.513
C3	0.000	-1.390	-0.513
H4	0.000	2.307	0.079
H5	0.000	-2.307	0.079
H6	0.894	1.374	-1.142
H7	-0.894	1.374	-1.142
H8	-0.894	-1.374	-1.142
H9	0.894	-1.374	-1.142

	S1	C2	C3	H4	H5	H6	H7	H8	H9
S1		1.8188	1.8188	2.3793	2.3793	2.4365	2.4365	2.4365	2.4365
C2	1.8188		2.7793	1.0919	3.7440	1.0932	1.0932	2.9724	2.9724
C3	1.8188	2.7793		3.7440	1.0919	2.9724	2.9724	1.0932	1.0932
H4	2.3793	1.0919	3.7440		4.6144	1.7776	1.7776	3.9805	3.9805
H5	2.3793	3.7440	1.0919	4.6144		3.9805	3.9805	1.7776	1.7776
H6	2.4365	1.0932	2.9724	1.7776	3.9805		1.7884	3.2795	2.7490
H7	2.4365	1.0932	2.9724	1.7776	3.9805	1.7884		2.7490	3.2795
H8	2.4365	2.9724	1.0932	3.9805	1.7776	3.2795	2.7490		1.7884
H9	2.4365	2.9724	1.0932	3.9805	1.7776	2.7490	3.2795	1.7884

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	H4	106.982	S1	C2	H6	111.234
S1	C2	H7	111.234	S1	C3	H5	106.982
S1	C3	H8	111.234	S1	C3	H9	111.234
C2	S1	C3	99.664	H4	C2	H6	108.796
H4	C2	H7	108.796	H5	C3	H8	108.796
H5	C3	H9	108.796	H6	C2	H7	109.704
H8	C3	H9	109.704

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

using model chemistry: G4

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	-0.118
2	C	-0.366
3	C	-0.366
4	H	0.149
5	H	0.149
6	H	0.138
7	H	0.138
8	H	0.138
9	H	0.138

<r²>	76.588
(<r²>)^1/2	8.751

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

using model chemistry: G4

States and conformations

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