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	hartrees
Energy at 0K	-477.772676
Energy at 298.15K
HF Energy	-477.626541
Nuclear repulsion energy	110.125297

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	3170	3038	10.83	110.50	0.68	0.81
2	A₁	3055	2927	31.63	287.19	0.00	0.00
3	A₁	1477	1415	0.15	23.83	0.75	0.86
4	A₁	1359	1302	1.42	1.62	0.19	0.32
5	A₁	1048	1004	11.20	4.70	0.50	0.67
6	A₁	702	672	3.43	16.29	0.15	0.25
7	A₁	263	252	0.06	2.58	0.63	0.77
8	A₂	3151	3019	0.00	16.06	0.75	0.86
9	A₂	1453	1392	0.00	31.72	0.75	0.86
10	A₂	950	910	0.00	4.75	0.75	0.86
11	A₂	180	173	0.00	0.11	0.75	0.86
12	B₁	3143	3012	33.68	129.01	0.75	0.86
13	B₁	1463	1401	13.57	0.00	0.75	0.86
14	B₁	987	946	5.80	4.40	0.75	0.86
15	B₁	185	177	1.10	0.08	0.75	0.86
16	B₂	3171	3039	3.23	60.64	0.75	0.86
17	B₂	3058	2930	31.10	0.45	0.75	0.86
18	B₂	1469	1408	16.95	0.19	0.75	0.86
19	B₂	1331	1276	9.84	2.95	0.75	0.86
20	B₂	910	872	0.46	2.12	0.75	0.86
21	B₂	754	722	0.04	8.22	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.666
C2	0.000	1.383	-0.517
C3	0.000	-1.383	-0.517
H4	0.000	2.312	0.070
H5	0.000	-2.312	0.070
H6	0.899	1.362	-1.150
H7	-0.899	1.362	-1.150
H8	-0.899	-1.362	-1.150
H9	0.899	-1.362	-1.150

	S1	C2	C3	H4	H5	H6	H7	H8	H9
S1		1.8198	1.8198	2.3874	2.3874	2.4424	2.4424	2.4424	2.4424
C2	1.8198		2.7655	1.0986	3.7407	1.1003	1.1003	2.9574	2.9574
C3	1.8198	2.7655		3.7407	1.0986	2.9574	2.9574	1.1003	1.1003
H4	2.3874	1.0986	3.7407		4.6233	1.7885	1.7885	3.9745	3.9745
H5	2.3874	3.7407	1.0986	4.6233		3.9745	3.9745	1.7885	1.7885
H6	2.4424	1.1003	2.9574	1.7885	3.9745		1.7988	3.2650	2.7248
H7	2.4424	1.1003	2.9574	1.7885	3.9745	1.7988		2.7248	3.2650
H8	2.4424	2.9574	1.1003	3.9745	1.7885	3.2650	2.7248		1.7988
H9	2.4424	2.9574	1.1003	3.9745	1.7885	2.7248	3.2650	1.7988

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	H4	107.176	S1	C2	H6	111.118
S1	C2	H7	111.118	S1	C3	H5	107.176
S1	C3	H8	111.118	S1	C3	H9	111.118
C2	S1	C3	98.898	H4	C2	H6	108.850
H4	C2	H7	108.850	H5	C3	H8	108.850
H5	C3	H9	108.850	H6	C2	H7	109.646
H8	C3	H9	109.646

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

using model chemistry: B2PLYP=FULLultrafine/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	-0.074
2	C	-0.138
3	C	-0.138
4	H	0.061
5	H	0.061
6	H	0.057
7	H	0.057
8	H	0.057
9	H	0.057

<r²>	76.812
(<r²>)^1/2	8.764

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

using model chemistry: B2PLYP=FULLultrafine/cc-pVDZ

States and conformations

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