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	hartrees
Energy at 0K	-477.877744
Energy at 298.15K
HF Energy	-477.675276
Nuclear repulsion energy	110.868712

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	3150	3021	10.39	93.13	0.65	0.79
2	A₁	3056	2931	32.94	351.49	0.00	0.00
3	A₁	1503	1442	0.66	7.61	0.75	0.86
4	A₁	1376	1319	0.58	0.85	0.11	0.21
5	A₁	1059	1016	9.59	0.29	0.14	0.25
6	A₁	701	672	2.49	20.49	0.08	0.15
7	A₁	263	253	0.04	3.28	0.64	0.78
8	A₂	3133	3005	0.00	20.27	0.75	0.86
9	A₂	1481	1420	0.00	10.49	0.75	0.86
10	A₂	963	923	0.00	0.12	0.75	0.86
11	A₂	183	176	0.00	0.10	0.75	0.86
12	B₁	3125	2997	23.48	127.87	0.75	0.86
13	B₁	1490	1429	13.48	0.03	0.75	0.86
14	B₁	998	957	4.00	0.02	0.75	0.86
15	B₁	186	178	0.81	0.07	0.75	0.86
16	B₂	3151	3022	2.84	48.29	0.75	0.86
17	B₂	3059	2934	27.93	4.84	0.75	0.86
18	B₂	1496	1434	15.07	0.14	0.75	0.86
19	B₂	1352	1297	5.15	0.08	0.75	0.86
20	B₂	921	884	0.22	0.15	0.75	0.86
21	B₂	753	723	0.05	7.87	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.662
C2	0.000	1.377	-0.514
C3	0.000	-1.377	-0.514
H4	0.000	2.295	0.067
H5	0.000	-2.295	0.067
H6	0.890	1.353	-1.138
H7	-0.890	1.353	-1.138
H8	-0.890	-1.353	-1.138
H9	0.890	-1.353	-1.138

	S1	C2	C3	H4	H5	H6	H7	H8	H9
S1		1.8108	1.8108	2.3712	2.3712	2.4211	2.4211	2.4211	2.4211
C2	1.8108		2.7547	1.0863	3.7183	1.0873	1.0873	2.9388	2.9388
C3	1.8108	2.7547		3.7183	1.0863	2.9388	2.9388	1.0873	1.0873
H4	2.3712	1.0863	3.7183		4.5908	1.7697	1.7697	3.9439	3.9439
H5	2.3712	3.7183	1.0863	4.5908		3.9439	3.9439	1.7697	1.7697
H6	2.4211	1.0873	2.9388	1.7697	3.9439		1.7802	3.2390	2.7060
H7	2.4211	1.0873	2.9388	1.7697	3.9439	1.7802		2.7060	3.2390
H8	2.4211	2.9388	1.0873	3.9439	1.7697	3.2390	2.7060		1.7802
H9	2.4211	2.9388	1.0873	3.9439	1.7697	2.7060	3.2390	1.7802

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	H4	107.205	S1	C2	H6	110.829
S1	C2	H7	110.829	S1	C3	H5	107.205
S1	C3	H8	110.829	S1	C3	H9	110.829
C2	S1	C3	99.034	H4	C2	H6	109.009
H4	C2	H7	109.009	H5	C3	H8	109.009
H5	C3	H9	109.009	H6	C2	H7	109.887
H8	C3	H9	109.887

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

using model chemistry: B2PLYP=FULLultrafine/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	-0.038
2	C	-0.717
3	C	-0.717
4	H	0.243
5	H	0.243
6	H	0.246
7	H	0.246
8	H	0.246
9	H	0.246

<r²>	76.284
(<r²>)^1/2	8.734

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

using model chemistry: B2PLYP=FULLultrafine/aug-cc-pVTZ

States and conformations

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