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	hartrees
Energy at 0K	-477.769708
Energy at 298.15K
HF Energy	-477.769708
Nuclear repulsion energy	110.215562

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	3064	3064	10.24	100.95	0.63	0.77
2	A₁	2961	2961	36.21	396.46	0.00	0.00
3	A₁	1430	1430	0.56	8.25	0.75	0.86
4	A₁	1306	1306	0.35	0.69	0.49	0.65
5	A₁	1014	1014	9.52	0.12	0.29	0.45
6	A₁	677	677	2.60	15.21	0.08	0.15
7	A₁	253	253	0.08	3.89	0.64	0.78
8	A₂	3040	3040	0.00	26.88	0.75	0.86
9	A₂	1408	1408	0.00	11.59	0.75	0.86
10	A₂	917	917	0.00	0.17	0.75	0.86
11	A₂	182	182	0.00	0.14	0.75	0.86
12	B₁	3030	3030	25.39	154.97	0.75	0.86
13	B₁	1416	1416	13.88	0.04	0.75	0.86
14	B₁	953	953	4.84	0.10	0.75	0.86
15	B₁	177	177	0.96	0.07	0.75	0.86
16	B₂	3065	3065	1.81	55.66	0.75	0.86
17	B₂	2964	2964	29.35	10.40	0.75	0.86
18	B₂	1423	1423	17.09	0.37	0.75	0.86
19	B₂	1283	1283	3.70	0.65	0.75	0.86
20	B₂	879	879	0.38	0.29	0.75	0.86
21	B₂	726	726	0.00	5.33	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.661
C2	0.000	1.387	-0.514
C3	0.000	-1.387	-0.514
H4	0.000	2.309	0.080
H5	0.000	-2.309	0.080
H6	0.899	1.370	-1.144
H7	-0.899	1.370	-1.144
H8	-0.899	-1.370	-1.144
H9	0.899	-1.370	-1.144

	S1	C2	C3	H4	H5	H6	H7	H8	H9
S1		1.8179	1.8179	2.3811	2.3811	2.4386	2.4386	2.4386	2.4386
C2	1.8179		2.7742	1.0966	3.7436	1.0982	1.0982	2.9682	2.9682
C3	1.8179	2.7742		3.7436	1.0966	2.9682	2.9682	1.0982	1.0982
H4	2.3811	1.0966	3.7436		4.6181	1.7856	1.7856	3.9807	3.9807
H5	2.3811	3.7436	1.0966	4.6181		3.9807	3.9807	1.7856	1.7856
H6	2.4386	1.0982	2.9682	1.7856	3.9807		1.7977	3.2778	2.7409
H7	2.4386	1.0982	2.9682	1.7856	3.9807	1.7977		2.7409	3.2778
H8	2.4386	2.9682	1.0982	3.9807	1.7856	3.2778	2.7409		1.7977
H9	2.4386	2.9682	1.0982	3.9807	1.7856	2.7409	3.2778	1.7977

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	H4	106.948	S1	C2	H6	111.080
S1	C2	H7	111.080	S1	C3	H5	106.948
S1	C3	H8	111.080	S1	C3	H9	111.080
C2	S1	C3	99.464	H4	C2	H6	108.891
H4	C2	H7	108.891	H5	C3	H8	108.891
H5	C3	H9	108.891	H6	C2	H7	109.861
H8	C3	H9	109.861

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

using model chemistry: PBEPBE/daug-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	-0.111
2	C	-0.525
3	C	-0.525
4	H	0.206
5	H	0.206
6	H	0.187
7	H	0.187
8	H	0.187
9	H	0.187

<r²>	76.998
(<r²>)^1/2	8.775

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

using model chemistry: PBEPBE/daug-cc-pVTZ

States and conformations

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