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	hartrees
Energy at 0K	-477.768941
Energy at 298.15K
HF Energy	-477.626526
Nuclear repulsion energy	110.090171

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	3168	3034	10.89	110.68	0.68	0.81
2	A₁	3053	2924	31.65	287.36	0.00	0.00
3	A₁	1477	1414	0.14	23.86	0.75	0.86
4	A₁	1358	1301	1.44	1.62	0.19	0.32
5	A₁	1048	1003	11.15	4.71	0.50	0.67
6	A₁	701	672	3.44	16.35	0.15	0.25
7	A₁	263	252	0.06	2.59	0.63	0.77
8	A₂	3149	3015	0.00	16.05	0.75	0.86
9	A₂	1453	1391	0.00	31.76	0.75	0.86
10	A₂	950	910	0.00	4.76	0.75	0.86
11	A₂	180	172	0.00	0.11	0.75	0.86
12	B₁	3141	3008	33.83	129.10	0.75	0.86
13	B₁	1462	1400	13.51	0.00	0.75	0.86
14	B₁	987	946	5.77	4.40	0.75	0.86
15	B₁	185	177	1.09	0.08	0.75	0.86
16	B₂	3169	3035	3.28	60.71	0.75	0.86
17	B₂	3057	2927	31.14	0.45	0.75	0.86
18	B₂	1469	1407	16.91	0.19	0.75	0.86
19	B₂	1331	1275	9.96	2.94	0.75	0.86
20	B₂	910	871	0.45	2.11	0.75	0.86
21	B₂	753	721	0.04	8.26	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.667
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	0.900	1.363	-1.151
H7	-0.900	1.363	-1.151
H8	-0.900	-1.363	-1.151
H9	0.900	-1.363	-1.151

	S1	C2	C3	H4	H5	H6	H7	H8	H9
S1		1.8204	1.8204	2.3881	2.3881	2.4431	2.4431	2.4431	2.4431
C2	1.8204		2.7664	1.0989	3.7418	1.1006	1.1006	2.9582	2.9582
C3	1.8204	2.7664		3.7418	1.0989	2.9582	2.9582	1.1006	1.1006
H4	2.3881	1.0989	3.7418		4.6246	1.7891	1.7891	3.9756	3.9756
H5	2.3881	3.7418	1.0989	4.6246		3.9756	3.9756	1.7891	1.7891
H6	2.4431	1.1006	2.9582	1.7891	3.9756		1.7993	3.2658	2.7254
H7	2.4431	1.1006	2.9582	1.7891	3.9756	1.7993		2.7254	3.2658
H8	2.4431	2.9582	1.1006	3.9756	1.7891	3.2658	2.7254		1.7993
H9	2.4431	2.9582	1.1006	3.9756	1.7891	2.7254	3.2658	1.7993

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	H4	107.172	S1	C2	H6	111.112
S1	C2	H7	111.112	S1	C3	H5	107.172
S1	C3	H8	111.112	S1	C3	H9	111.112
C2	S1	C3	98.896	H4	C2	H6	108.856
H4	C2	H7	108.856	H5	C3	H8	108.856
H5	C3	H9	108.856	H6	C2	H7	109.650
H8	C3	H9	109.650

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

using model chemistry: B2PLYP/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>	76.849
(<r²>)^1/2	8.766

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

using model chemistry: B2PLYP/cc-pVDZ

States and conformations

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