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	hartrees
Energy at 0K	-477.766774
Energy at 298.15K
HF Energy	-477.766774
Nuclear repulsion energy	110.478163

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	3066	3029	11.15	105.75	0.63	0.78
2	A₁	2960	2924	34.27	360.12	0.00	0.00
3	A₁	1433	1416	0.31	14.70	0.74	0.85
4	A₁	1311	1295	0.37	1.05	0.27	0.43
5	A₁	1015	1003	10.95	3.48	0.32	0.49
6	A₁	681	673	2.62	11.75	0.15	0.27
7	A₁	255	252	0.09	3.06	0.61	0.76
8	A₂	3041	3004	0.00	23.17	0.75	0.86
9	A₂	1408	1391	0.00	19.89	0.75	0.86
10	A₂	916	905	0.00	3.72	0.75	0.86
11	A₂	185	183	0.00	0.22	0.75	0.86
12	B₁	3032	2995	31.77	131.62	0.75	0.86
13	B₁	1417	1400	14.97	0.66	0.75	0.86
14	B₁	954	942	6.18	1.76	0.75	0.86
15	B₁	178	176	1.22	0.21	0.75	0.86
16	B₂	3067	3030	2.14	56.37	0.75	0.86
17	B₂	2963	2927	29.27	5.43	0.75	0.86
18	B₂	1425	1408	18.13	0.47	0.75	0.86
19	B₂	1287	1272	3.88	2.73	0.75	0.86
20	B₂	877	867	0.35	2.25	0.75	0.86
21	B₂	731	722	0.06	5.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.659
C2	0.000	1.382	-0.511
C3	0.000	-1.382	-0.511
H4	0.000	2.305	0.082
H5	0.000	-2.305	0.082
H6	0.898	1.369	-1.144
H7	-0.898	1.369	-1.144
H8	-0.898	-1.369	-1.144
H9	0.898	-1.369	-1.144

	S1	C2	C3	H4	H5	H6	H7	H8	H9
S1		1.8114	1.8114	2.3761	2.3761	2.4355	2.4355	2.4355	2.4355
C2	1.8114		2.7650	1.0970	3.7349	1.0987	1.0987	2.9629	2.9629
C3	1.8114	2.7650		3.7349	1.0970	2.9629	2.9629	1.0987	1.0987
H4	2.3761	1.0970	3.7349		4.6100	1.7848	1.7848	3.9761	3.9761
H5	2.3761	3.7349	1.0970	4.6100		3.9761	3.9761	1.7848	1.7848
H6	2.4355	1.0987	2.9629	1.7848	3.9761		1.7968	3.2753	2.7385
H7	2.4355	1.0987	2.9629	1.7848	3.9761	1.7968		2.7385	3.2753
H8	2.4355	2.9629	1.0987	3.9761	1.7848	3.2753	2.7385		1.7968
H9	2.4355	2.9629	1.0987	3.9761	1.7848	2.7385	3.2753	1.7968

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	H4	106.987	S1	C2	H6	111.262
S1	C2	H7	111.262	S1	C3	H5	106.987
S1	C3	H8	111.262	S1	C3	H9	111.262
C2	S1	C3	99.495	H4	C2	H6	108.757
H4	C2	H7	108.757	H5	C3	H8	108.757
H5	C3	H9	108.757	H6	C2	H7	109.716
H8	C3	H9	109.716

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

using model chemistry: PBEPBE/Def2TZVPP

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	-0.115
2	C	-0.273
3	C	-0.273
4	H	0.116
5	H	0.116
6	H	0.107
7	H	0.107
8	H	0.107
9	H	0.107

<r²>	76.574
(<r²>)^1/2	8.751

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

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

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