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	hartrees
Energy at 0K	-477.767986
Energy at 298.15K
HF Energy	-477.767986
Nuclear repulsion energy	110.214706

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	3065	3044	11.38	106.94	0.63	0.77
2	A₁	2961	2940	34.49	346.63	0.00	0.00
3	A₁	1433	1423	0.22	14.95	0.75	0.86
4	A₁	1309	1300	0.39	1.36	0.21	0.35
5	A₁	1015	1008	10.74	2.68	0.38	0.55
6	A₁	678	674	2.74	12.66	0.12	0.22
7	A₁	254	252	0.10	3.23	0.62	0.76
8	A₂	3041	3020	0.00	22.48	0.75	0.86
9	A₂	1409	1400	0.00	19.06	0.75	0.86
10	A₂	918	911	0.00	3.11	0.75	0.86
11	A₂	182	181	0.00	0.12	0.75	0.86
12	B₁	3032	3011	32.02	129.69	0.75	0.86
13	B₁	1418	1408	14.36	0.10	0.75	0.86
14	B₁	954	947	6.06	1.81	0.75	0.86
15	B₁	176	174	1.18	0.19	0.75	0.86
16	B₂	3066	3045	2.26	57.16	0.75	0.86
17	B₂	2964	2944	29.38	5.14	0.75	0.86
18	B₂	1425	1416	17.91	0.39	0.75	0.86
19	B₂	1285	1276	4.51	3.21	0.75	0.86
20	B₂	879	873	0.54	1.82	0.75	0.86
21	B₂	727	722	0.01	5.34	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.662
C2	0.000	1.387	-0.514
C3	0.000	-1.387	-0.514
H4	0.000	2.309	0.080
H5	0.000	-2.309	0.080
H6	0.899	1.371	-1.145
H7	-0.899	1.371	-1.145
H8	-0.899	-1.371	-1.145
H9	0.899	-1.371	-1.145

	S1	C2	C3	H4	H5	H6	H7	H8	H9
S1		1.8178	1.8178	2.3811	2.3811	2.4395	2.4395	2.4395	2.4395
C2	1.8178		2.7732	1.0967	3.7428	1.0984	1.0984	2.9680	2.9680
C3	1.8178	2.7732		3.7428	1.0967	2.9680	2.9680	1.0984	1.0984
H4	2.3811	1.0967	3.7428		4.6178	1.7854	1.7854	3.9809	3.9809
H5	2.3811	3.7428	1.0967	4.6178		3.9809	3.9809	1.7854	1.7854
H6	2.4395	1.0984	2.9680	1.7854	3.9809		1.7974	3.2782	2.7415
H7	2.4395	1.0984	2.9680	1.7854	3.9809	1.7974		2.7415	3.2782
H8	2.4395	2.9680	1.0984	3.9809	1.7854	3.2782	2.7415		1.7974
H9	2.4395	2.9680	1.0984	3.9809	1.7854	2.7415	3.2782	1.7974

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	H4	106.954	S1	C2	H6	111.139
S1	C2	H7	111.139	S1	C3	H5	106.954
S1	C3	H8	111.139	S1	C3	H9	111.139
C2	S1	C3	99.422	H4	C2	H6	108.853
H4	C2	H7	108.853	H5	C3	H8	108.853
H5	C3	H9	108.853	H6	C2	H7	109.811
H8	C3	H9	109.811

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

using model chemistry: PBEPBE/cc-pVTZ

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	-0.082
2	C	-0.278
3	C	-0.278
4	H	0.111
5	H	0.111
6	H	0.104
7	H	0.104
8	H	0.104
9	H	0.104

<r²>	76.856
(<r²>)^1/2	8.767

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

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

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