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	hartrees
Energy at 0K	-477.855044
Energy at 298.15K
HF Energy	-477.675250
Nuclear repulsion energy	110.742019

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	3151	3028	10.67	92.70	0.66	0.79
2	A₁	3050	2931	32.72	352.85	0.00	0.00
3	A₁	1501	1443	0.66	7.62	0.75	0.86
4	A₁	1375	1322	0.63	0.84	0.12	0.21
5	A₁	1060	1018	9.52	0.29	0.14	0.25
6	A₁	698	671	2.50	20.78	0.08	0.15
7	A₁	263	253	0.04	3.31	0.64	0.78
8	A₂	3133	3011	0.00	20.35	0.75	0.86
9	A₂	1478	1421	0.00	10.51	0.75	0.86
10	A₂	963	926	0.00	0.13	0.75	0.86
11	A₂	185	178	0.00	0.10	0.75	0.86
12	B₁	3125	3003	23.72	127.84	0.75	0.86
13	B₁	1488	1430	13.32	0.03	0.75	0.86
14	B₁	998	959	3.93	0.02	0.75	0.86
15	B₁	185	178	0.81	0.07	0.75	0.86
16	B₂	3152	3029	2.79	48.75	0.75	0.86
17	B₂	3054	2935	28.15	4.66	0.75	0.86
18	B₂	1494	1436	14.95	0.14	0.75	0.86
19	B₂	1352	1299	5.44	0.08	0.75	0.86
20	B₂	922	886	0.22	0.15	0.75	0.86
21	B₂	751	722	0.07	7.98	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.662
C2	0.000	1.380	-0.514
C3	0.000	-1.380	-0.514
H4	0.000	2.298	0.068
H5	0.000	-2.298	0.068
H6	0.891	1.356	-1.139
H7	-0.891	1.356	-1.139
H8	-0.891	-1.356	-1.139
H9	0.891	-1.356	-1.139

	S1	C2	C3	H4	H5	H6	H7	H8	H9
S1		1.8130	1.8130	2.3732	2.3732	2.4238	2.4238	2.4238	2.4238
C2	1.8130		2.7594	1.0870	3.7231	1.0881	1.0881	2.9439	2.9439
C3	1.8130	2.7594		3.7231	1.0870	2.9439	2.9439	1.0881	1.0881
H4	2.3732	1.0870	3.7231		4.5953	1.7710	1.7710	3.9494	3.9494
H5	2.3732	3.7231	1.0870	4.5953		3.9494	3.9494	1.7710	1.7710
H6	2.4238	1.0881	2.9439	1.7710	3.9494		1.7814	3.2445	2.7117
H7	2.4238	1.0881	2.9439	1.7710	3.9494	1.7814		2.7117	3.2445
H8	2.4238	2.9439	1.0881	3.9494	1.7710	3.2445	2.7117		1.7814
H9	2.4238	2.9439	1.0881	3.9494	1.7710	2.7117	3.2445	1.7814

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	H4	107.169	S1	C2	H6	110.836
S1	C2	H7	110.836	S1	C3	H5	107.169
S1	C3	H8	110.836	S1	C3	H9	110.836
C2	S1	C3	99.103	H4	C2	H6	109.022
H4	C2	H7	109.022	H5	C3	H8	109.022
H5	C3	H9	109.022	H6	C2	H7	109.883
H8	C3	H9	109.883

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

using model chemistry: B2PLYP/aug-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	-0.041
2	C	-0.715
3	C	-0.715
4	H	0.243
5	H	0.243
6	H	0.246
7	H	0.246
8	H	0.246
9	H	0.246

<r²>	76.438
(<r²>)^1/2	8.743

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

using model chemistry: B2PLYP/aug-cc-pVTZ

States and conformations

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