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	hartrees
Energy at 0K	-478.094937
Energy at 298.15K
HF Energy	-478.094937
Nuclear repulsion energy	110.542647

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	3121	3024	11.56	95.62	0.64	0.78
2	A₁	3026	2932	34.93	360.09	0.00	0.00
3	A₁	1488	1442	0.76	7.95	0.75	0.86
4	A₁	1367	1324	0.62	0.71	0.17	0.30
5	A₁	1052	1020	10.12	0.21	0.19	0.32
6	A₁	684	662	2.46	19.05	0.08	0.16
7	A₁	263	254	0.05	3.57	0.63	0.77
8	A₂	3102	3005	0.00	23.63	0.75	0.86
9	A₂	1465	1420	0.00	11.01	0.75	0.86
10	A₂	954	925	0.00	0.17	0.75	0.86
11	A₂	184	179	0.00	0.11	0.75	0.86
12	B₁	3094	2997	26.67	138.49	0.75	0.86
13	B₁	1474	1428	13.44	0.04	0.75	0.86
14	B₁	989	958	4.34	0.04	0.75	0.86
15	B₁	181	176	0.91	0.07	0.75	0.86
16	B₂	3123	3025	2.84	53.25	0.75	0.86
17	B₂	3029	2935	29.74	6.96	0.75	0.86
18	B₂	1481	1435	15.86	0.25	0.75	0.86
19	B₂	1344	1302	4.78	0.15	0.75	0.86
20	B₂	914	885	0.25	0.19	0.75	0.86
21	B₂	736	713	0.03	7.36	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.658
C2	0.000	1.389	-0.511
C3	0.000	-1.389	-0.511
H4	0.000	2.302	0.080
H5	0.000	-2.302	0.080
H6	0.891	1.374	-1.137
H7	-0.891	1.374	-1.137
H8	-0.891	-1.374	-1.137
H9	0.891	-1.374	-1.137

	S1	C2	C3	H4	H5	H6	H7	H8	H9
S1		1.8149	1.8149	2.3732	2.3732	2.4294	2.4294	2.4294	2.4294
C2	1.8149		2.7772	1.0876	3.7374	1.0889	1.0889	2.9694	2.9694
C3	1.8149	2.7772		3.7374	1.0876	2.9694	2.9694	1.0889	1.0889
H4	2.3732	1.0876	3.7374		4.6035	1.7705	1.7705	3.9731	3.9731
H5	2.3732	3.7374	1.0876	4.6035		3.9731	3.9731	1.7705	1.7705
H6	2.4294	1.0889	2.9694	1.7705	3.9731		1.7817	3.2751	2.7481
H7	2.4294	1.0889	2.9694	1.7705	3.9731	1.7817		2.7481	3.2751
H8	2.4294	2.9694	1.0889	3.9731	1.7705	3.2751	2.7481		1.7817
H9	2.4294	2.9694	1.0889	3.9731	1.7705	2.7481	3.2751	1.7817

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	H4	107.020	S1	C2	H6	111.094
S1	C2	H7	111.094	S1	C3	H5	107.020
S1	C3	H8	111.094	S1	C3	H9	111.094
C2	S1	C3	99.836	H4	C2	H6	108.874
H4	C2	H7	108.874	H5	C3	H8	108.874
H5	C3	H9	108.874	H6	C2	H7	109.796
H8	C3	H9	109.796

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

using model chemistry: B3LYP/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	0.279
2	C	-1.053
3	C	-1.053
4	H	0.379
5	H	0.379
6	H	0.267
7	H	0.267
8	H	0.267
9	H	0.267

<r²>	76.782
(<r²>)^1/2	8.763

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

using model chemistry: B3LYP/aug-cc-pVQZ

States and conformations

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