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	hartrees
Energy at 0K	-478.040473
Energy at 298.15K
HF Energy	-478.040473
Nuclear repulsion energy	110.391401

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	3075	3075	15.52	105.42	0.63	0.77
2	A₁	2971	2971	40.82	365.61	0.00	0.00
3	A₁	1458	1458	0.17	10.84	0.75	0.86
4	A₁	1336	1336	0.88	0.56	0.30	0.46
5	A₁	1033	1033	9.90	1.40	0.25	0.40
6	A₁	668	668	2.77	15.03	0.10	0.19
7	A₁	263	263	0.08	3.43	0.62	0.76
8	A₂	3049	3049	0.00	23.89	0.75	0.86
9	A₂	1434	1434	0.00	13.63	0.75	0.86
10	A₂	937	937	0.00	1.48	0.75	0.86
11	A₂	183	183	0.00	0.11	0.75	0.86
12	B₁	3041	3041	38.75	136.08	0.75	0.86
13	B₁	1444	1444	12.35	0.15	0.75	0.86
14	B₁	973	973	4.92	0.48	0.75	0.86
15	B₁	184	184	1.00	0.17	0.75	0.86
16	B₂	3076	3076	4.83	54.71	0.75	0.86
17	B₂	2974	2974	35.55	6.28	0.75	0.86
18	B₂	1451	1451	15.65	0.33	0.75	0.86
19	B₂	1312	1312	6.57	1.43	0.75	0.86
20	B₂	899	899	0.30	0.95	0.75	0.86
21	B₂	716	716	0.04	6.27	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.663
C2	0.000	1.384	-0.514
C3	0.000	-1.384	-0.514
H4	0.000	2.305	0.072
H5	0.000	-2.305	0.072
H6	0.895	1.363	-1.144
H7	-0.895	1.363	-1.144
H8	-0.895	-1.363	-1.144
H9	0.895	-1.363	-1.144

	S1	C2	C3	H4	H5	H6	H7	H8	H9
S1		1.8171	1.8171	2.3798	2.3798	2.4334	2.4334	2.4334	2.4334
C2	1.8171		2.7685	1.0921	3.7360	1.0938	1.0938	2.9573	2.9573
C3	1.8171	2.7685		3.7360	1.0921	2.9573	2.9573	1.0938	1.0938
H4	2.3798	1.0921	3.7360		4.6108	1.7792	1.7792	3.9671	3.9671
H5	2.3798	3.7360	1.0921	4.6108		3.9671	3.9671	1.7792	1.7792
H6	2.4334	1.0938	2.9573	1.7792	3.9671		1.7891	3.2613	2.7268
H7	2.4334	1.0938	2.9573	1.7792	3.9671	1.7891		2.7268	3.2613
H8	2.4334	2.9573	1.0938	3.9671	1.7792	3.2613	2.7268		1.7891
H9	2.4334	2.9573	1.0938	3.9671	1.7792	2.7268	3.2613	1.7891

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	H4	107.135	S1	C2	H6	110.981
S1	C2	H7	110.981	S1	C3	H5	107.135
S1	C3	H8	110.981	S1	C3	H9	110.981
C2	S1	C3	99.246	H4	C2	H6	108.966
H4	C2	H7	108.966	H5	C3	H8	108.966
H5	C3	H9	108.966	H6	C2	H7	109.737
H8	C3	H9	109.737

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

using model chemistry: B97D3/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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Number	Element	Mulliken
1	S	0.082
2	C	-0.421
3	C	-0.421
4	H	0.141
5	H	0.141
6	H	0.119
7	H	0.119
8	H	0.119
9	H	0.119

<r²>	76.629
(<r²>)^1/2	8.754

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

using model chemistry: B97D3/cc-pVQZ

States and conformations

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