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	hartrees
Energy at 0K	-478.034939
Energy at 298.15K
HF Energy	-478.034939
Nuclear repulsion energy	110.860229

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	3162	3018	13.96	105.02	0.68	0.81
2	A₁	3057	2918	42.34	268.97	0.00	0.00
3	A₁	1508	1440	0.38	20.90	0.74	0.85
4	A₁	1401	1337	1.92	1.90	0.51	0.67
5	A₁	1075	1026	24.73	3.97	0.50	0.67
6	A₁	711	678	4.02	14.90	0.17	0.29
7	A₁	265	253	0.05	2.88	0.62	0.77
8	A₂	3143	3000	0.00	17.50	0.75	0.86
9	A₂	1485	1417	0.00	28.85	0.75	0.86
10	A₂	972	928	0.00	6.49	0.75	0.86
11	A₂	187	179	0.00	0.18	0.75	0.86
12	B₁	3136	2993	39.40	133.24	0.75	0.86
13	B₁	1495	1427	21.70	0.02	0.75	0.86
14	B₁	1015	969	18.33	2.93	0.75	0.86
15	B₁	189	181	1.28	0.14	0.75	0.86
16	B₂	3163	3019	4.66	55.57	0.75	0.86
17	B₂	3060	2920	33.64	2.09	0.75	0.86
18	B₂	1498	1430	22.18	0.08	0.75	0.86
19	B₂	1373	1310	1.95	5.28	0.75	0.86
20	B₂	930	887	0.16	2.79	0.75	0.86
21	B₂	764	729	0.02	8.24	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.658
C2	0.000	1.378	-0.511
C3	0.000	-1.378	-0.511
H4	0.000	2.297	0.075
H5	0.000	-2.297	0.075
H6	0.892	1.367	-1.139
H7	-0.892	1.367	-1.139
H8	-0.892	-1.367	-1.139
H9	0.892	-1.367	-1.139

	S1	C2	C3	H4	H5	H6	H7	H8	H9
S1		1.8070	1.8070	2.3696	2.3696	2.4278	2.4278	2.4278	2.4278
C2	1.8070		2.7563	1.0895	3.7213	1.0909	1.0909	2.9543	2.9543
C3	1.8070	2.7563		3.7213	1.0895	2.9543	2.9543	1.0909	1.0909
H4	2.3696	1.0895	3.7213		4.5935	1.7699	1.7699	3.9617	3.9617
H5	2.3696	3.7213	1.0895	4.5935		3.9617	3.9617	1.7699	1.7699
H6	2.4278	1.0909	2.9543	1.7699	3.9617		1.7837	3.2651	2.7349
H7	2.4278	1.0909	2.9543	1.7699	3.9617	1.7837		2.7349	3.2651
H8	2.4278	2.9543	1.0909	3.9617	1.7699	3.2651	2.7349		1.7837
H9	2.4278	2.9543	1.0909	3.9617	1.7699	2.7349	3.2651	1.7837

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	H4	107.172	S1	C2	H6	111.405
S1	C2	H7	111.405	S1	C3	H5	107.172
S1	C3	H8	111.405	S1	C3	H9	111.405
C2	S1	C3	99.398	H4	C2	H6	108.533
H4	C2	H7	108.533	H5	C3	H8	108.533
H5	C3	H9	108.533	H6	C2	H7	109.678
H8	C3	H9	109.678

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

using model chemistry: mPW1PW91/6-311G*

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	0.119
2	C	-0.812
3	C	-0.812
4	H	0.257
5	H	0.257
6	H	0.248
7	H	0.248
8	H	0.248
9	H	0.248

<r²>	76.243
(<r²>)^1/2	8.732

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

using model chemistry: mPW1PW91/6-311G*

States and conformations

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