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	hartrees
Energy at 0K	-478.035831
Energy at 298.15K
HF Energy	-478.035831
Nuclear repulsion energy	110.928468

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	3169	3033	11.06	106.89	0.67	0.80
2	A₁	3061	2929	34.58	320.23	0.00	0.00
3	A₁	1489	1425	0.87	20.49	0.75	0.86
4	A₁	1376	1316	1.34	1.57	0.13	0.24
5	A₁	1056	1011	15.17	8.63	0.41	0.58
6	A₁	712	681	3.55	16.35	0.19	0.32
7	A₁	257	246	0.02	2.43	0.60	0.75
8	A₂	3150	3014	0.00	16.97	0.75	0.86
9	A₂	1464	1401	0.00	30.18	0.75	0.86
10	A₂	953	912	0.00	7.04	0.75	0.86
11	A₂	179	171	0.00	0.30	0.75	0.86
12	B₁	3142	3007	33.56	127.50	0.75	0.86
13	B₁	1473	1409	17.87	0.62	0.75	0.86
14	B₁	992	949	6.86	4.85	0.75	0.86
15	B₁	182	174	1.30	0.22	0.75	0.86
16	B₂	3170	3034	3.56	55.89	0.75	0.86
17	B₂	3065	2933	28.79	1.21	0.75	0.86
18	B₂	1481	1417	19.48	0.09	0.75	0.86
19	B₂	1350	1292	3.28	4.49	0.75	0.86
20	B₂	915	876	0.08	4.38	0.75	0.86
21	B₂	762	729	0.02	8.87	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.661
C2	0.000	1.375	-0.513
C3	0.000	-1.375	-0.513
H4	0.000	2.294	0.067
H5	0.000	-2.294	0.067
H6	0.890	1.357	-1.139
H7	-0.890	1.357	-1.139
H8	-0.890	-1.357	-1.139
H9	0.890	-1.357	-1.139

	S1	C2	C3	H4	H5	H6	H7	H8	H9
S1		1.8084	1.8084	2.3695	2.3695	2.4240	2.4240	2.4240	2.4240
C2	1.8084		2.7503	1.0869	3.7147	1.0882	1.0882	2.9412	2.9412
C3	1.8084	2.7503		3.7147	1.0869	2.9412	2.9412	1.0882	1.0882
H4	2.3695	1.0869	3.7147		4.5879	1.7677	1.7677	3.9472	3.9472
H5	2.3695	3.7147	1.0869	4.5879		3.9472	3.9472	1.7677	1.7677
H6	2.4240	1.0882	2.9412	1.7677	3.9472		1.7803	3.2465	2.7149
H7	2.4240	1.0882	2.9412	1.7677	3.9472	1.7803		2.7149	3.2465
H8	2.4240	2.9412	1.0882	3.9472	1.7677	3.2465	2.7149		1.7803
H9	2.4240	2.9412	1.0882	3.9472	1.7677	2.7149	3.2465	1.7803

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	H4	107.210	S1	C2	H6	111.166
S1	C2	H7	111.166	S1	C3	H5	107.210
S1	C3	H8	111.166	S1	C3	H9	111.166
C2	S1	C3	99.003	H4	C2	H6	108.721
H4	C2	H7	108.721	H5	C3	H8	108.721
H5	C3	H9	108.721	H6	C2	H7	109.763
H8	C3	H9	109.763

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

using model chemistry: B1B95/TZVP

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	-0.036
2	C	-0.404
3	C	-0.404
4	H	0.145
5	H	0.145
6	H	0.138
7	H	0.138
8	H	0.138
9	H	0.138

<r²>	75.957
(<r²>)^1/2	8.715

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

using model chemistry: B1B95/TZVP

States and conformations

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