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	hartrees
Energy at 0K	-478.060071
Energy at 298.15K
HF Energy	-478.060071
Nuclear repulsion energy	111.330985

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	3155	3155	10.52	98.39	0.66	0.79
2	A₁	3050	3050	30.88	331.04	0.00	0.00
3	A₁	1486	1486	0.68	13.31	0.75	0.85
4	A₁	1367	1367	0.32	0.39	0.51	0.68
5	A₁	1055	1055	11.75	3.23	0.29	0.45
6	A₁	715	715	2.71	14.06	0.14	0.25
7	A₁	263	263	0.08	2.72	0.62	0.76
8	A₂	3135	3135	0.00	19.85	0.75	0.86
9	A₂	1462	1462	0.00	18.02	0.75	0.86
10	A₂	953	953	0.00	2.76	0.75	0.86
11	A₂	187	187	0.00	0.17	0.75	0.86
12	B₁	3128	3128	27.80	119.21	0.75	0.86
13	B₁	1471	1471	15.82	0.54	0.75	0.86
14	B₁	991	991	5.80	1.37	0.75	0.86
15	B₁	183	183	1.28	0.19	0.75	0.86
16	B₂	3156	3156	2.02	52.71	0.75	0.86
17	B₂	3053	3053	27.82	3.07	0.75	0.86
18	B₂	1478	1478	17.25	0.26	0.75	0.86
19	B₂	1343	1343	3.37	1.47	0.75	0.86
20	B₂	912	912	0.36	1.66	0.75	0.86
21	B₂	770	770	0.01	6.18	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.652
C2	0.000	1.374	-0.506
C3	0.000	-1.374	-0.506
H4	0.000	2.289	0.084
H5	0.000	-2.289	0.084
H6	0.891	1.363	-1.133
H7	-0.891	1.363	-1.133
H8	-0.891	-1.363	-1.133
H9	0.891	-1.363	-1.133

	S1	C2	C3	H4	H5	H6	H7	H8	H9
S1		1.7971	1.7971	2.3588	2.3588	2.4161	2.4161	2.4161	2.4161
C2	1.7971		2.7486	1.0883	3.7107	1.0896	1.0896	2.9459	2.9459
C3	1.7971	2.7486		3.7107	1.0883	2.9459	2.9459	1.0896	1.0896
H4	2.3588	1.0883	3.7107		4.5786	1.7698	1.7698	3.9510	3.9510
H5	2.3588	3.7107	1.0883	4.5786		3.9510	3.9510	1.7698	1.7698
H6	2.4161	1.0896	2.9459	1.7698	3.9510		1.7818	3.2562	2.7254
H7	2.4161	1.0896	2.9459	1.7698	3.9510	1.7818		2.7254	3.2562
H8	2.4161	2.9459	1.0896	3.9510	1.7698	3.2562	2.7254		1.7818
H9	2.4161	2.9459	1.0896	3.9510	1.7698	2.7254	3.2562	1.7818

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	H4	107.099	S1	C2	H6	111.271
S1	C2	H7	111.271	S1	C3	H5	107.099
S1	C3	H8	111.271	S1	C3	H9	111.271
C2	S1	C3	99.767	H4	C2	H6	108.703
H4	C2	H7	108.703	H5	C3	H8	108.703
H5	C3	H9	108.703	H6	C2	H7	109.694
H8	C3	H9	109.694

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

using model chemistry: mPW1PW91/Def2TZVPP

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	-0.106
2	C	-0.270
3	C	-0.270
4	H	0.113
5	H	0.113
6	H	0.105
7	H	0.105
8	H	0.105
9	H	0.105

<r²>	75.551
(<r²>)^1/2	8.692

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

using model chemistry: mPW1PW91/Def2TZVPP

States and conformations

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