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	hartrees
Energy at 0K	-477.870563
Energy at 298.15K
HF Energy	-477.674014
Nuclear repulsion energy	110.876865

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	3153	3013	10.93	102.00	0.64	0.78
2	A₁	3056	2920	32.57	310.71	0.00	0.00
3	A₁	1504	1437	0.32	13.87	0.75	0.86
4	A₁	1379	1317	0.63	0.26	0.46	0.63
5	A₁	1060	1012	10.34	2.68	0.37	0.54
6	A₁	702	671	2.63	17.05	0.12	0.21
7	A₁	264	252	0.06	2.83	0.63	0.77
8	A₂	3134	2994	0.00	17.50	0.75	0.86
9	A₂	1481	1415	0.00	17.26	0.75	0.86
10	A₂	962	919	0.00	2.53	0.75	0.86
11	A₂	182	174	0.00	0.10	0.75	0.86
12	B₁	3126	2987	30.26	117.74	0.75	0.86
13	B₁	1490	1423	13.92	0.08	0.75	0.86
14	B₁	998	953	4.82	1.49	0.75	0.86
15	B₁	184	176	1.03	0.19	0.75	0.86
16	B₂	3154	3014	3.58	51.26	0.75	0.86
17	B₂	3060	2923	28.33	2.11	0.75	0.86
18	B₂	1496	1430	15.68	0.14	0.75	0.86
19	B₂	1355	1294	6.05	1.31	0.75	0.86
20	B₂	921	880	0.31	1.15	0.75	0.86
21	B₂	755	721	0.02	7.83	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.662
C2	0.000	1.377	-0.514
C3	0.000	-1.377	-0.514
H4	0.000	2.295	0.065
H5	0.000	-2.295	0.065
H6	0.889	1.354	-1.139
H7	-0.889	1.354	-1.139
H8	-0.889	-1.354	-1.139
H9	0.889	-1.354	-1.139

	S1	C2	C3	H4	H5	H6	H7	H8	H9
S1		1.8106	1.8106	2.3716	2.3716	2.4224	2.4224	2.4224	2.4224
C2	1.8106		2.7531	1.0857	3.7170	1.0872	1.0872	2.9389	2.9389
C3	1.8106	2.7531		3.7170	1.0857	2.9389	2.9389	1.0872	1.0872
H4	2.3716	1.0857	3.7170		4.5903	1.7680	1.7680	3.9441	3.9441
H5	2.3716	3.7170	1.0857	4.5903		3.9441	3.9441	1.7680	1.7680
H6	2.4224	1.0872	2.9389	1.7680	3.9441		1.7786	3.2398	2.7080
H7	2.4224	1.0872	2.9389	1.7680	3.9441	1.7786		2.7080	3.2398
H8	2.4224	2.9389	1.0872	3.9441	1.7680	3.2398	2.7080		1.7786
H9	2.4224	2.9389	1.0872	3.9441	1.7680	2.7080	3.2398	1.7786

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	H4	107.271	S1	C2	H6	110.954
S1	C2	H7	110.954	S1	C3	H5	107.271
S1	C3	H8	110.954	S1	C3	H9	110.954
C2	S1	C3	98.976	H4	C2	H6	108.908
H4	C2	H7	108.908	H5	C3	H8	108.908
H5	C3	H9	108.908	H6	C2	H7	109.770
H8	C3	H9	109.770

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

using model chemistry: B2PLYP=FULLultrafine/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	-0.073
2	C	-0.314
3	C	-0.314
4	H	0.123
5	H	0.123
6	H	0.114
7	H	0.114
8	H	0.114
9	H	0.114

<r²>	76.170
(<r²>)^1/2	8.728

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

using model chemistry: B2PLYP=FULLultrafine/cc-pVTZ

States and conformations

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