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	hartrees
Energy at 0K	-478.011800
Energy at 298.15K
HF Energy	-478.011800
Nuclear repulsion energy	110.780930

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	3174	3041	10.76	97.23	0.65	0.79
2	A₁	3056	2928	33.65	352.34	0.00	0.00
3	A₁	1450	1389	0.68	8.06	0.75	0.86
4	A₁	1333	1277	0.39	0.53	0.46	0.63
5	A₁	1035	991	9.74	0.41	0.07	0.14
6	A₁	713	683	3.10	19.29	0.08	0.16
7	A₁	255	244	0.06	3.30	0.63	0.78
8	A₂	3153	3020	0.00	22.16	0.75	0.86
9	A₂	1427	1367	0.00	11.20	0.75	0.86
10	A₂	932	893	0.00	0.25	0.75	0.86
11	A₂	174	166	0.00	0.13	0.75	0.86
12	B₁	3145	3013	25.25	133.43	0.75	0.86
13	B₁	1438	1377	14.57	0.03	0.75	0.86
14	B₁	969	928	4.60	0.00	0.75	0.86
15	B₁	174	166	0.95	0.08	0.75	0.86
16	B₂	3175	3042	2.84	49.96	0.75	0.86
17	B₂	3060	2931	28.97	5.48	0.75	0.86
18	B₂	1441	1380	15.55	0.15	0.75	0.86
19	B₂	1306	1251	4.41	0.44	0.75	0.86
20	B₂	893	856	0.45	0.37	0.75	0.86
21	B₂	766	734	0.07	7.17	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.660
C2	0.000	1.376	-0.512
C3	0.000	-1.376	-0.512
H4	0.000	2.300	0.074
H5	0.000	-2.300	0.074
H6	0.896	1.357	-1.141
H7	-0.896	1.357	-1.141
H8	-0.896	-1.357	-1.141
H9	0.896	-1.357	-1.141

	S1	C2	C3	H4	H5	H6	H7	H8	H9
S1		1.8077	1.8077	2.3737	2.3737	2.4268	2.4268	2.4268	2.4268
C2	1.8077		2.7525	1.0939	3.7227	1.0952	1.0952	2.9448	2.9448
C3	1.8077	2.7525		3.7227	1.0939	2.9448	2.9448	1.0952	1.0952
H4	2.3737	1.0939	3.7227		4.6002	1.7798	1.7798	3.9568	3.9568
H5	2.3737	3.7227	1.0939	4.6002		3.9568	3.9568	1.7798	1.7798
H6	2.4268	1.0952	2.9448	1.7798	3.9568		1.7929	3.2534	2.7148
H7	2.4268	1.0952	2.9448	1.7798	3.9568	1.7929		2.7148	3.2534
H8	2.4268	2.9448	1.0952	3.9568	1.7798	3.2534	2.7148		1.7929
H9	2.4268	2.9448	1.0952	3.9568	1.7798	2.7148	3.2534	1.7929

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	H4	107.209	S1	C2	H6	111.051
S1	C2	H7	111.051	S1	C3	H5	107.209
S1	C3	H8	111.051	S1	C3	H9	111.051
C2	S1	C3	99.167	H4	C2	H6	108.787
H4	C2	H7	108.787	H5	C3	H8	108.787
H5	C3	H9	108.787	H6	C2	H7	109.866
H8	C3	H9	109.866

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

using model chemistry: B1B95/aug-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	0.277
2	C	0.398
3	C	0.398
4	H	-0.216
5	H	-0.216
6	H	-0.160
7	H	-0.160
8	H	-0.160
9	H	-0.160

<r²>	76.165
(<r²>)^1/2	8.727

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

using model chemistry: B1B95/aug-cc-pVDZ

States and conformations

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