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	hartrees
Energy at 0K	-477.719328
Energy at 298.15K
HF Energy	-477.719328
Nuclear repulsion energy	109.659438

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	3081	3063	9.07	113.61	0.65	0.79
2	A₁	2959	2942	32.96	323.84	0.00	0.00
3	A₁	1406	1398	0.10	25.34	0.75	0.85
4	A₁	1289	1282	1.24	4.30	0.18	0.30
5	A₁	1002	997	11.85	4.69	0.51	0.68
6	A₁	681	677	3.54	11.51	0.16	0.27
7	A₁	254	252	0.11	2.88	0.62	0.77
8	A₂	3053	3035	0.00	20.67	0.75	0.86
9	A₂	1382	1374	0.00	34.13	0.75	0.86
10	A₂	904	899	0.00	5.46	0.75	0.86
11	A₂	181	180	0.00	0.13	0.75	0.86
12	B₁	3044	3027	31.34	138.25	0.75	0.86
13	B₁	1391	1383	14.26	0.00	0.75	0.86
14	B₁	944	938	7.65	5.11	0.75	0.86
15	B₁	180	179	1.25	0.08	0.75	0.86
16	B₂	3082	3064	1.63	65.43	0.75	0.86
17	B₂	2962	2945	31.02	3.00	0.75	0.86
18	B₂	1398	1390	19.77	0.51	0.75	0.86
19	B₂	1262	1254	7.92	5.80	0.75	0.86
20	B₂	867	862	0.76	3.04	0.75	0.86
21	B₂	728	724	0.01	5.29	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.666
C2	0.000	1.390	-0.516
C3	0.000	-1.390	-0.516
H4	0.000	2.321	0.082
H5	0.000	-2.321	0.082
H6	0.907	1.376	-1.155
H7	-0.907	1.376	-1.155
H8	-0.907	-1.376	-1.155
H9	0.907	-1.376	-1.155

	S1	C2	C3	H4	H5	H6	H7	H8	H9
S1		1.8243	1.8243	2.3934	2.3934	2.4555	2.4555	2.4555	2.4555
C2	1.8243		2.7793	1.1070	3.7587	1.1094	1.1094	2.9795	2.9795
C3	1.8243	2.7793		3.7587	1.1070	2.9795	2.9795	1.1094	1.1094
H4	2.3934	1.1070	3.7587		4.6423	1.8019	1.8019	4.0023	4.0023
H5	2.3934	3.7587	1.1070	4.6423		4.0023	4.0023	1.8019	1.8019
H6	2.4555	1.1094	2.9795	1.8019	4.0023		1.8137	3.2953	2.7512
H7	2.4555	1.1094	2.9795	1.8019	4.0023	1.8137		2.7512	3.2953
H8	2.4555	2.9795	1.1094	4.0023	1.8019	3.2953	2.7512		1.8137
H9	2.4555	2.9795	1.1094	4.0023	1.8019	2.7512	3.2953	1.8137

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	H4	106.910	S1	C2	H6	111.310
S1	C2	H7	111.310	S1	C3	H5	106.910
S1	C3	H8	111.310	S1	C3	H9	111.310
C2	S1	C3	99.240	H4	C2	H6	108.775
H4	C2	H7	108.775	H5	C3	H8	108.775
H5	C3	H9	108.775	H6	C2	H7	109.661
H8	C3	H9	109.661

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

using model chemistry: PBEPBEultrafine/cc-pVDZ

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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Number	Element	Mulliken
1	S	-0.077
2	C	-0.162
3	C	-0.162
4	H	0.069
5	H	0.069
6	H	0.066
7	H	0.066
8	H	0.066
9	H	0.066

<r²>	77.209
(<r²>)^1/2	8.787

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

using model chemistry: PBEPBEultrafine/cc-pVDZ

States and conformations

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