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	hartrees
Energy at 0K	-475.307032
Energy at 298.15K
HF Energy	-475.307032
Nuclear repulsion energy	106.944636

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	3113	3084	6.73	90.05	0.70	0.82
2	A₁	3002	2975	21.05	214.82	0.00	0.00
3	A₁	1499	1486	1.19	34.56	0.74	0.85
4	A₁	1360	1348	0.60	3.58	0.20	0.34
5	A₁	1040	1030	22.13	11.43	0.67	0.80
6	A₁	623	617	3.95	18.90	0.18	0.31
7	A₁	236	234	0.14	3.19	0.65	0.79
8	A₂	3100	3072	0.00	10.48	0.75	0.86
9	A₂	1483	1470	0.00	48.28	0.75	0.86
10	A₂	937	929	0.00	11.67	0.75	0.86
11	A₂	164	163	0.00	0.09	0.75	0.86
12	B₁	3095	3067	25.51	99.57	0.75	0.86
13	B₁	1493	1480	27.64	0.00	0.75	0.86
14	B₁	973	964	13.97	10.30	0.75	0.86
15	B₁	159	158	1.12	0.05	0.75	0.86
16	B₂	3113	3085	1.67	46.19	0.75	0.86
17	B₂	3005	2977	16.74	0.07	0.75	0.86
18	B₂	1489	1476	25.11	0.01	0.75	0.86
19	B₂	1333	1321	1.90	4.93	0.75	0.86
20	B₂	916	908	0.82	3.10	0.75	0.86
21	B₂	662	656	1.30	10.81	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.701
C2	0.000	1.428	-0.551
C3	0.000	-1.428	-0.551
H4	0.000	2.355	0.042
H5	0.000	-2.355	0.042
H6	0.907	1.378	-1.172
H7	-0.907	1.378	-1.172
H8	-0.907	-1.378	-1.172
H9	0.907	-1.378	-1.172

	S1	C2	C3	H4	H5	H6	H7	H8	H9
S1		1.8993	1.8993	2.4450	2.4450	2.4958	2.4958	2.4958	2.4958
C2	1.8993		2.8569	1.0998	3.8293	1.1006	1.1006	3.0138	3.0138
C3	1.8993	2.8569		3.8293	1.0998	3.0138	3.0138	1.1006	1.1006
H4	2.4450	1.0998	3.8293		4.7092	1.8033	1.8033	4.0284	4.0284
H5	2.4450	3.8293	1.0998	4.7092		4.0284	4.0284	1.8033	1.8033
H6	2.4958	1.1006	3.0138	1.8033	4.0284		1.8141	3.2990	2.7554
H7	2.4958	1.1006	3.0138	1.8033	4.0284	1.8141		2.7554	3.2990
H8	2.4958	3.0138	1.1006	4.0284	1.8033	3.2990	2.7554		1.8141
H9	2.4958	3.0138	1.1006	4.0284	1.8033	2.7554	3.2990	1.8141

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	H4	106.137	S1	C2	H6	109.716
S1	C2	H7	109.716	S1	C3	H5	106.137
S1	C3	H8	109.716	S1	C3	H9	109.716
C2	S1	C3	97.545	H4	C2	H6	110.074
H4	C2	H7	110.074	H5	C3	H8	110.074
H5	C3	H9	110.074	H6	C2	H7	111.005
H8	C3	H9	111.005

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

using model chemistry: PBEPBE/3-21G

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	0.230
2	C	-0.833
3	C	-0.833
4	H	0.247
5	H	0.247
6	H	0.236
7	H	0.236
8	H	0.236
9	H	0.236

<r²>	80.376
(<r²>)^1/2	8.965

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

using model chemistry: PBEPBE/3-21G

States and conformations

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