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	hartrees
Energy at 0K	-478.041670
Energy at 298.15K
HF Energy	-478.041670
Nuclear repulsion energy	109.733861

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	3133	3133	12.91	98.69	0.65	0.79
2	A₁	3025	3025	36.22	363.53	0.00	0.00
3	A₁	1450	1450	0.61	8.61	0.75	0.86
4	A₁	1332	1332	0.78	0.78	0.16	0.27
5	A₁	1032	1032	9.19	0.27	0.16	0.27
6	A₁	679	679	3.01	21.54	0.08	0.16
7	A₁	257	257	0.07	3.57	0.63	0.77
8	A₂	3113	3113	0.00	22.98	0.75	0.86
9	A₂	1430	1430	0.00	11.61	0.75	0.86
10	A₂	932	932	0.00	0.18	0.75	0.86
11	A₂	170	170	0.00	0.12	0.75	0.86
12	B₁	3105	3105	29.43	140.94	0.75	0.86
13	B₁	1439	1439	13.02	0.03	0.75	0.86
14	B₁	967	967	4.18	0.01	0.75	0.86
15	B₁	170	170	0.88	0.07	0.75	0.86
16	B₂	3135	3135	4.03	53.81	0.75	0.86
17	B₂	3028	3028	31.73	6.55	0.75	0.86
18	B₂	1442	1442	15.09	0.20	0.75	0.86
19	B₂	1307	1307	6.30	0.16	0.75	0.86
20	B₂	894	894	0.31	0.24	0.75	0.86
21	B₂	730	730	0.18	8.30	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.665
C2	0.000	1.396	-0.517
C3	0.000	-1.396	-0.517
H4	0.000	2.318	0.075
H5	0.000	-2.318	0.075
H6	0.899	1.377	-1.147
H7	-0.899	1.377	-1.147
H8	-0.899	-1.377	-1.147
H9	0.899	-1.377	-1.147

	S1	C2	C3	H4	H5	H6	H7	H8	H9
S1		1.8288	1.8288	2.3922	2.3922	2.4470	2.4470	2.4470	2.4470
C2	1.8288		2.7913	1.0963	3.7609	1.0979	1.0979	2.9820	2.9820
C3	1.8288	2.7913		3.7609	1.0963	2.9820	2.9820	1.0979	1.0979
H4	2.3922	1.0963	3.7609		4.6368	1.7855	1.7855	3.9947	3.9947
H5	2.3922	3.7609	1.0963	4.6368		3.9947	3.9947	1.7855	1.7855
H6	2.4470	1.0979	2.9820	1.7855	3.9947		1.7974	3.2886	2.7540
H7	2.4470	1.0979	2.9820	1.7855	3.9947	1.7974		2.7540	3.2886
H8	2.4470	2.9820	1.0979	3.9947	1.7855	3.2886	2.7540		1.7974
H9	2.4470	2.9820	1.0979	3.9947	1.7855	2.7540	3.2886	1.7974

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	H4	107.062	S1	C2	H6	110.984
S1	C2	H7	110.984	S1	C3	H5	107.062
S1	C3	H8	110.984	S1	C3	H9	110.984
C2	S1	C3	99.487	H4	C2	H6	108.925
H4	C2	H7	108.925	H5	C3	H8	108.925
H5	C3	H9	108.925	H6	C2	H7	109.879
H8	C3	H9	109.879

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

using model chemistry: B3LYPultrafine/daug-cc-pVDZ

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	0.172
2	C	0.829
3	C	0.829
4	H	-0.364
5	H	-0.364
6	H	-0.276
7	H	-0.276
8	H	-0.276
9	H	-0.276

<r²>	77.654
(<r²>)^1/2	8.812

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

using model chemistry: B3LYPultrafine/daug-cc-pVDZ

States and conformations

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