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	hartrees
Energy at 0K	-475.701985
Energy at 298.15K
HF Energy	-475.701985
Nuclear repulsion energy	110.820975

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	3170	3032	7.89	97.18	0.69	0.81
2	A₁	3069	2936	26.28	215.78	0.00	0.00
3	A₁	1555	1488	1.07	36.66	0.75	0.86
4	A₁	1436	1374	0.03	6.61	0.23	0.37
5	A₁	1096	1049	24.34	8.56	0.62	0.77
6	A₁	706	676	3.44	14.69	0.18	0.30
7	A₁	264	252	0.08	2.16	0.63	0.78
8	A₂	3153	3017	0.00	12.59	0.75	0.86
9	A₂	1533	1467	0.00	50.37	0.75	0.86
10	A₂	995	952	0.00	7.81	0.75	0.86
11	A₂	194	186	0.00	0.08	0.75	0.86
12	B₁	3148	3011	26.76	109.29	0.75	0.86
13	B₁	1543	1476	28.66	0.01	0.75	0.86
14	B₁	1033	988	14.23	6.94	0.75	0.86
15	B₁	189	181	1.30	0.02	0.75	0.86
16	B₂	3171	3033	2.38	48.06	0.75	0.86
17	B₂	3073	2940	21.17	0.37	0.75	0.86
18	B₂	1545	1478	26.30	0.01	0.75	0.86
19	B₂	1413	1352	0.00	8.69	0.75	0.86
20	B₂	956	915	1.17	2.64	0.75	0.86
21	B₂	754	721	0.00	8.21	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.668
C2	0.000	1.368	-0.517
C3	0.000	-1.368	-0.517
H4	0.000	2.299	0.052
H5	0.000	-2.299	0.052
H6	0.893	1.341	-1.147
H7	-0.893	1.341	-1.147
H8	-0.893	-1.341	-1.147
H9	0.893	-1.341	-1.147

	S1	C2	C3	H4	H5	H6	H7	H8	H9
S1		1.8104	1.8104	2.3800	2.3800	2.4266	2.4266	2.4266	2.4266
C2	1.8104		2.7362	1.0914	3.7110	1.0923	1.0923	2.9208	2.9208
C3	1.8104	2.7362		3.7110	1.0914	2.9208	2.9208	1.0923	1.0923
H4	2.3800	1.0914	3.7110		4.5979	1.7754	1.7754	3.9348	3.9348
H5	2.3800	3.7110	1.0914	4.5979		3.9348	3.9348	1.7754	1.7754
H6	2.4266	1.0923	2.9208	1.7754	3.9348		1.7851	3.2216	2.6818
H7	2.4266	1.0923	2.9208	1.7754	3.9348	1.7851		2.6818	3.2216
H8	2.4266	2.9208	1.0923	3.9348	1.7754	3.2216	2.6818		1.7851
H9	2.4266	2.9208	1.0923	3.9348	1.7754	2.6818	3.2216	1.7851

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	H4	107.612	S1	C2	H6	111.002
S1	C2	H7	111.002	S1	C3	H5	107.612
S1	C3	H8	111.002	S1	C3	H9	111.002
C2	S1	C3	98.169	H4	C2	H6	108.779
H4	C2	H7	108.779	H5	C3	H8	108.779
H5	C3	H9	108.779	H6	C2	H7	109.593
H8	C3	H9	109.593

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

using model chemistry: B1B95/3-21G

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	0.171
2	C	-0.788
3	C	-0.788
4	H	0.242
5	H	0.242
6	H	0.230
7	H	0.230
8	H	0.230
9	H	0.230

<r²>	75.768
(<r²>)^1/2	8.704

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

using model chemistry: B1B95/3-21G

States and conformations

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