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	hartrees
Energy at 0K	-477.790983
Energy at 298.15K
HF Energy	-477.790983
Nuclear repulsion energy	110.916478

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	3160	3029	13.14	106.16	0.68	0.81
2	A₁	3053	2926	41.89	273.12	0.00	0.00
3	A₁	1502	1440	0.35	21.08	0.75	0.85
4	A₁	1395	1338	1.64	2.04	0.49	0.66
5	A₁	1072	1028	24.60	3.84	0.50	0.66
6	A₁	715	685	4.05	14.32	0.17	0.29
7	A₁	265	254	0.04	2.87	0.62	0.77
8	A₂	3140	3010	0.00	17.60	0.75	0.86
9	A₂	1478	1417	0.00	29.10	0.75	0.86
10	A₂	970	929	0.00	6.38	0.75	0.86
11	A₂	189	181	0.00	0.18	0.75	0.86
12	B₁	3133	3003	37.83	135.42	0.75	0.86
13	B₁	1489	1427	22.44	0.02	0.75	0.86
14	B₁	1013	971	18.53	2.91	0.75	0.86
15	B₁	190	182	1.27	0.15	0.75	0.86
16	B₂	3161	3030	4.10	55.63	0.75	0.86
17	B₂	3055	2929	32.01	2.18	0.75	0.86
18	B₂	1492	1430	22.80	0.08	0.75	0.86
19	B₂	1368	1311	1.48	5.63	0.75	0.86
20	B₂	927	888	0.17	2.80	0.75	0.86
21	B₂	768	736	0.01	7.91	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.659
C2	0.000	1.375	-0.511
C3	0.000	-1.375	-0.511
H4	0.000	2.297	0.074
H5	0.000	-2.297	0.074
H6	0.893	1.364	-1.140
H7	-0.893	1.364	-1.140
H8	-0.893	-1.364	-1.140
H9	0.893	-1.364	-1.140

	S1	C2	C3	H4	H5	H6	H7	H8	H9
S1		1.8053	1.8053	2.3698	2.3698	2.4272	2.4272	2.4272	2.4272
C2	1.8053		2.7509	1.0909	3.7182	1.0923	1.0923	2.9489	2.9489
C3	1.8053	2.7509		3.7182	1.0909	2.9489	2.9489	1.0923	1.0923
H4	2.3698	1.0909	3.7182		4.5931	1.7720	1.7720	3.9582	3.9582
H5	2.3698	3.7182	1.0909	4.5931		3.9582	3.9582	1.7720	1.7720
H6	2.4272	1.0923	2.9489	1.7720	3.9582		1.7857	3.2600	2.7274
H7	2.4272	1.0923	2.9489	1.7720	3.9582	1.7857		2.7274	3.2600
H8	2.4272	2.9489	1.0923	3.9582	1.7720	3.2600	2.7274		1.7857
H9	2.4272	2.9489	1.0923	3.9582	1.7720	2.7274	3.2600	1.7857

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	H4	107.236	S1	C2	H6	111.399
S1	C2	H7	111.399	S1	C3	H5	107.236
S1	C3	H8	111.399	S1	C3	H9	111.399
C2	S1	C3	99.262	H4	C2	H6	108.520
H4	C2	H7	108.520	H5	C3	H8	108.520
H5	C3	H9	108.520	H6	C2	H7	109.655
H8	C3	H9	109.655

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

using model chemistry: PBE1PBE/6-311G*

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	0.121
2	C	-0.820
3	C	-0.820
4	H	0.260
5	H	0.260
6	H	0.250
7	H	0.250
8	H	0.250
9	H	0.250

<r²>	76.191
(<r²>)^1/2	8.729

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

using model chemistry: PBE1PBE/6-311G*

States and conformations

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