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	hartrees
Energy at 0K	-477.850501
Energy at 298.15K	-477.856599
HF Energy	-477.673976
Nuclear repulsion energy	110.745632

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3152	3024	11.68
2	A₁	3051	2927	31.90
3	A₁	1501	1440	0.32
4	A₁	1375	1319	0.66
5	A₁	1059	1016	10.26
6	A₁	699	671	2.66
7	A₁	261	250	0.06
8	A₂	3134	3007	0.00
9	A₂	1478	1418	0.00
10	A₂	960	921	0.00
11	A₂	182	174	0.00
12	B₁	3127	3000	30.49
13	B₁	1486	1426	13.74
14	B₁	995	955	4.70
15	B₁	184	177	1.04
16	B₂	3153	3025	3.25
17	B₂	3054	2930	28.85
18	B₂	1494	1433	15.53
19	B₂	1351	1296	6.36
20	B₂	920	883	0.30
21	B₂	753	722	0.03

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.661
C2	0.000	1.378	-0.513
C3	0.000	-1.378	-0.513
H4	0.000	2.294	0.072
H5	0.000	-2.294	0.072
H6	0.890	1.360	-1.139
H7	-0.890	1.360	-1.139
H8	-0.890	-1.360	-1.139
H9	0.890	-1.360	-1.139

	S1	C2	C3	H4	H5	H6	H7	H8	H9
S1		1.8109	1.8109	2.3688	2.3688	2.4255	2.4255	2.4255	2.4255
C2	1.8109		2.7569	1.0868	3.7191	1.0883	1.0883	2.9468	2.9468
C3	1.8109	2.7569		3.7191	1.0868	2.9468	2.9468	1.0883	1.0883
H4	2.3688	1.0868	3.7191		4.5887	1.7696	1.7696	3.9514	3.9514
H5	2.3688	3.7191	1.0868	4.5887		3.9514	3.9514	1.7696	1.7696
H6	2.4255	1.0883	2.9468	1.7696	3.9514		1.7804	3.2510	2.7202
H7	2.4255	1.0883	2.9468	1.7696	3.9514	1.7804		2.7202	3.2510
H8	2.4255	2.9468	1.0883	3.9514	1.7696	3.2510	2.7202		1.7804
H9	2.4255	2.9468	1.0883	3.9514	1.7696	2.7202	3.2510	1.7804

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	H4	107.001	S1	C2	H6	111.105
S1	C2	H7	111.105	S1	C3	H5	107.001
S1	C3	H8	111.105	S1	C3	H9	111.105
C2	S1	C3	99.138	H4	C2	H6	108.888
H4	C2	H7	108.888	H5	C3	H8	108.888
H5	C3	H9	108.888	H6	C2	H7	109.765
H8	C3	H9	109.765

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

using model chemistry: B2PLYP/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	-0.073
2	C	-0.313
3	C	-0.313
4	H	0.123
5	H	0.123
6	H	0.113
7	H	0.113
8	H	0.113
9	H	0.113

<r²>	76.339
(<r²>)^1/2	8.737

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

using model chemistry: B2PLYP/cc-pVTZ

States and conformations

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