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	hartrees
Energy at 0K	-478.051850
Energy at 298.15K
HF Energy	-478.051850
Nuclear repulsion energy	111.370806

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	3159	3028	10.30	95.94	0.65	0.79
2	A₁	3054	2927	33.43	358.85	0.00	0.00
3	A₁	1484	1423	0.76	7.83	0.75	0.86
4	A₁	1359	1303	0.29	0.56	0.29	0.45
5	A₁	1050	1006	10.11	0.30	0.16	0.27
6	A₁	715	686	2.75	17.95	0.08	0.15
7	A₁	255	245	0.05	3.28	0.64	0.78
8	A₂	3139	3009	0.00	22.36	0.75	0.86
9	A₂	1461	1401	0.00	10.95	0.75	0.86
10	A₂	951	912	0.00	0.16	0.75	0.86
11	A₂	185	178	0.00	0.12	0.75	0.86
12	B₁	3131	3001	24.38	133.35	0.75	0.86
13	B₁	1470	1409	14.67	0.03	0.75	0.86
14	B₁	987	946	4.29	0.01	0.75	0.86
15	B₁	179	171	0.92	0.06	0.75	0.86
16	B₂	3160	3029	2.33	50.52	0.75	0.86
17	B₂	3058	2931	28.21	5.98	0.75	0.86
18	B₂	1477	1415	16.00	0.18	0.75	0.86
19	B₂	1336	1280	3.73	0.27	0.75	0.86
20	B₂	909	871	0.37	0.24	0.75	0.86
21	B₂	769	737	0.02	6.69	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.656
C2	0.000	1.371	-0.509
C3	0.000	-1.371	-0.509
H4	0.000	2.287	0.073
H5	0.000	-2.287	0.073
H6	0.890	1.351	-1.134
H7	-0.890	1.351	-1.134
H8	-0.890	-1.351	-1.134
H9	0.890	-1.351	-1.134

	S1	C2	C3	H4	H5	H6	H7	H8	H9
S1		1.7992	1.7992	2.3606	2.3606	2.4130	2.4130	2.4130	2.4130
C2	1.7992		2.7413	1.0859	3.7040	1.0872	1.0872	2.9309	2.9309
C3	1.7992	2.7413		3.7040	1.0859	2.9309	2.9309	1.0872	1.0872
H4	2.3606	1.0859	3.7040		4.5747	1.7676	1.7676	3.9354	3.9354
H5	2.3606	3.7040	1.0859	4.5747		3.9354	3.9354	1.7676	1.7676
H6	2.4130	1.0872	2.9309	1.7676	3.9354		1.7791	3.2355	2.7024
H7	2.4130	1.0872	2.9309	1.7676	3.9354	1.7791		2.7024	3.2355
H8	2.4130	2.9309	1.0872	3.9354	1.7676	3.2355	2.7024		1.7791
H9	2.4130	2.9309	1.0872	3.9354	1.7676	2.7024	3.2355	1.7791

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	H4	107.206	S1	C2	H6	111.018
S1	C2	H7	111.018	S1	C3	H5	107.206
S1	C3	H8	111.018	S1	C3	H9	111.018
C2	S1	C3	99.249	H4	C2	H6	108.856
H4	C2	H7	108.856	H5	C3	H8	108.856
H5	C3	H9	108.856	H6	C2	H7	109.804
H8	C3	H9	109.804

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

using model chemistry: B1B95/aug-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	-0.036
2	C	-0.887
3	C	-0.887
4	H	0.289
5	H	0.289
6	H	0.308
7	H	0.308
8	H	0.308
9	H	0.308

<r²>	75.510
(<r²>)^1/2	8.690

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

using model chemistry: B1B95/aug-cc-pVTZ

States and conformations

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