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	hartrees
Energy at 0K	-478.052004
Energy at 298.15K
HF Energy	-478.052004
Nuclear repulsion energy	111.374817

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	3159	3159	10.28	95.85	0.65	0.79
2	A₁	3054	3054	33.51	360.63	0.00	0.00
3	A₁	1484	1484	0.76	7.95	0.75	0.86
4	A₁	1359	1359	0.28	0.67	0.23	0.37
5	A₁	1050	1050	10.10	0.25	0.20	0.33
6	A₁	716	716	2.76	17.82	0.08	0.15
7	A₁	255	255	0.05	3.28	0.64	0.78
8	A₂	3139	3139	0.00	21.96	0.75	0.86
9	A₂	1461	1461	0.00	10.97	0.75	0.86
10	A₂	951	951	0.00	0.15	0.75	0.86
11	A₂	186	186	0.00	0.11	0.75	0.86
12	B₁	3130	3130	24.47	133.63	0.75	0.86
13	B₁	1470	1470	14.67	0.04	0.75	0.86
14	B₁	987	987	4.30	0.02	0.75	0.86
15	B₁	179	179	0.91	0.06	0.75	0.86
16	B₂	3160	3160	2.32	50.59	0.75	0.86
17	B₂	3058	3058	28.14	6.17	0.75	0.86
18	B₂	1477	1477	15.93	0.18	0.75	0.86
19	B₂	1336	1336	3.68	0.22	0.75	0.86
20	B₂	909	909	0.36	0.23	0.75	0.86
21	B₂	769	769	0.02	6.63	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.656
C2	0.000	1.371	-0.509
C3	0.000	-1.371	-0.509
H4	0.000	2.287	0.073
H5	0.000	-2.287	0.073
H6	0.890	1.351	-1.134
H7	-0.890	1.351	-1.134
H8	-0.890	-1.351	-1.134
H9	0.890	-1.351	-1.134

	S1	C2	C3	H4	H5	H6	H7	H8	H9
S1		1.7991	1.7991	2.3604	2.3604	2.4129	2.4129	2.4129	2.4129
C2	1.7991		2.7412	1.0859	3.7039	1.0872	1.0872	2.9308	2.9308
C3	1.7991	2.7412		3.7039	1.0859	2.9308	2.9308	1.0872	1.0872
H4	2.3604	1.0859	3.7039		4.5745	1.7676	1.7676	3.9352	3.9352
H5	2.3604	3.7039	1.0859	4.5745		3.9352	3.9352	1.7676	1.7676
H6	2.4129	1.0872	2.9308	1.7676	3.9352		1.7790	3.2353	2.7023
H7	2.4129	1.0872	2.9308	1.7676	3.9352	1.7790		2.7023	3.2353
H8	2.4129	2.9308	1.0872	3.9352	1.7676	3.2353	2.7023		1.7790
H9	2.4129	2.9308	1.0872	3.9352	1.7676	2.7023	3.2353	1.7790

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	H4	107.202	S1	C2	H6	111.016
S1	C2	H7	111.016	S1	C3	H5	107.202
S1	C3	H8	111.016	S1	C3	H9	111.016
C2	S1	C3	99.252	H4	C2	H6	108.861
H4	C2	H7	108.861	H5	C3	H8	108.861
H5	C3	H9	108.861	H6	C2	H7	109.803
H8	C3	H9	109.803

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

using model chemistry: B1B95/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	-0.237
2	C	-1.297
3	C	-1.297
4	H	0.485
5	H	0.485
6	H	0.465
7	H	0.465
8	H	0.465
9	H	0.465

<r²>	75.505
(<r²>)^1/2	8.689

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

using model chemistry: B1B95/daug-cc-pVTZ

States and conformations

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