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	hartrees
Energy at 0K	-476.803855
Energy at 298.15K
HF Energy	-476.803855
Nuclear repulsion energy	111.097235

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	3261	2969	17.88	91.47	0.68	0.81
2	A₁	3171	2887	37.34	317.69	0.00	0.00
3	A₁	1606	1462	1.13	7.32	0.74	0.85
4	A₁	1492	1359	1.37	2.05	0.05	0.10
5	A₁	1144	1042	10.87	0.68	0.16	0.27
6	A₁	741	675	3.63	28.94	0.09	0.17
7	A₁	282	257	0.03	2.79	0.62	0.76
8	A₂	3247	2956	0.00	18.51	0.75	0.86
9	A₂	1583	1441	0.00	9.85	0.75	0.86
10	A₂	1035	943	0.00	0.16	0.75	0.86
11	A₂	191	174	0.00	0.08	0.75	0.86
12	B₁	3242	2952	36.79	117.95	0.75	0.86
13	B₁	1593	1450	13.43	0.04	0.75	0.86
14	B₁	1071	975	2.84	0.00	0.75	0.86
15	B₁	200	182	0.93	0.05	0.75	0.86
16	B₂	3261	2969	7.41	50.02	0.75	0.86
17	B₂	3172	2888	38.56	1.99	0.75	0.86
18	B₂	1599	1456	13.50	0.06	0.75	0.86
19	B₂	1467	1336	9.20	0.17	0.75	0.86
20	B₂	991	902	0.07	0.08	0.75	0.86
21	B₂	805	733	0.92	12.17	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.651
C2	0.000	1.387	-0.506
C3	0.000	-1.387	-0.506
H4	0.000	2.294	0.082
H5	0.000	-2.294	0.082
H6	0.885	1.372	-1.127
H7	-0.885	1.372	-1.127
H8	-0.885	-1.372	-1.127
H9	0.885	-1.372	-1.127

	S1	C2	C3	H4	H5	H6	H7	H8	H9
S1		1.8059	1.8059	2.3633	2.3633	2.4137	2.4137	2.4137	2.4137
C2	1.8059		2.7743	1.0805	3.7276	1.0812	1.0812	2.9634	2.9634
C3	1.8059	2.7743		3.7276	1.0805	2.9634	2.9634	1.0812	1.0812
H4	2.3633	1.0805	3.7276		4.5877	1.7591	1.7591	3.9602	3.9602
H5	2.3633	3.7276	1.0805	4.5877		3.9602	3.9602	1.7591	1.7591
H6	2.4137	1.0812	2.9634	1.7591	3.9602		1.7691	3.2649	2.7440
H7	2.4137	1.0812	2.9634	1.7591	3.9602	1.7691		2.7440	3.2649
H8	2.4137	2.9634	1.0812	3.9602	1.7591	3.2649	2.7440		1.7691
H9	2.4137	2.9634	1.0812	3.9602	1.7591	2.7440	3.2649	1.7691

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	H4	107.233	S1	C2	H6	110.939
S1	C2	H7	110.939	S1	C3	H5	107.233
S1	C3	H8	110.939	S1	C3	H9	110.939
C2	S1	C3	100.368	H4	C2	H6	108.931
H4	C2	H7	108.931	H5	C3	H8	108.931
H5	C3	H9	108.931	H6	C2	H7	109.791
H8	C3	H9	109.791

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

using model chemistry: HF/aug-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	-0.145
2	C	-0.788
3	C	-0.788
4	H	0.303
5	H	0.303
6	H	0.279
7	H	0.279
8	H	0.279
9	H	0.279

<r²>	76.256
(<r²>)^1/2	8.732

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

using model chemistry: HF/aug-cc-pVTZ

States and conformations

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