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	hartrees
Energy at 0K	-477.788643
Energy at 298.15K
HF Energy	-477.634183
Nuclear repulsion energy	110.030033

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	3162	3041	11.85	96.67	0.65	0.79
2	A₁	3049	2933	34.32	347.34	0.00	0.00
3	A₁	1466	1410	0.51	8.06	0.75	0.86
4	A₁	1348	1296	0.85	0.71	0.22	0.35
5	A₁	1043	1004	9.10	0.40	0.08	0.14
6	A₁	694	667	2.94	22.53	0.08	0.15
7	A₁	259	249	0.05	3.38	0.63	0.77
8	A₂	3142	3022	0.00	20.31	0.75	0.86
9	A₂	1444	1389	0.00	10.95	0.75	0.86
10	A₂	942	906	0.00	0.22	0.75	0.86
11	A₂	171	165	0.00	0.12	0.75	0.86
12	B₁	3135	3015	26.53	130.62	0.75	0.86
13	B₁	1455	1399	13.05	0.02	0.75	0.86
14	B₁	977	940	4.18	0.00	0.75	0.86
15	B₁	177	171	0.84	0.09	0.75	0.86
16	B₂	3163	3042	3.96	48.50	0.75	0.86
17	B₂	3053	2936	29.64	4.22	0.75	0.86
18	B₂	1457	1401	14.26	0.11	0.75	0.86
19	B₂	1322	1271	6.82	0.19	0.75	0.86
20	B₂	906	871	0.24	0.23	0.75	0.86
21	B₂	746	718	0.20	8.83	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.668
C2	0.000	1.385	-0.519
C3	0.000	-1.385	-0.519
H4	0.000	2.314	0.065
H5	0.000	-2.314	0.065
H6	0.899	1.360	-1.148
H7	-0.899	1.360	-1.148
H8	-0.899	-1.360	-1.148
H9	0.899	-1.360	-1.148

	S1	C2	C3	H4	H5	H6	H7	H8	H9
S1		1.8239	1.8239	2.3908	2.3908	2.4406	2.4406	2.4406	2.4406
C2	1.8239		2.7705	1.0965	3.7446	1.0976	1.0976	2.9567	2.9567
C3	1.8239	2.7705		3.7446	1.0965	2.9567	2.9567	1.0976	1.0976
H4	2.3908	1.0965	3.7446		4.6271	1.7856	1.7856	3.9720	3.9720
H5	2.3908	3.7446	1.0965	4.6271		3.9720	3.9720	1.7856	1.7856
H6	2.4406	1.0976	2.9567	1.7856	3.9720		1.7973	3.2607	2.7206
H7	2.4406	1.0976	2.9567	1.7856	3.9720	1.7973		2.7206	3.2607
H8	2.4406	2.9567	1.0976	3.9720	1.7856	3.2607	2.7206		1.7973
H9	2.4406	2.9567	1.0976	3.9720	1.7856	2.7206	3.2607	1.7973

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	H4	107.267	S1	C2	H6	110.851
S1	C2	H7	110.851	S1	C3	H5	107.267
S1	C3	H8	110.851	S1	C3	H9	110.851
C2	S1	C3	98.841	H4	C2	H6	108.940
H4	C2	H7	108.940	H5	C3	H8	108.940
H5	C3	H9	108.940	H6	C2	H7	109.917
H8	C3	H9	109.917

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

using model chemistry: B2PLYP=FULL/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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All results from a given calculation for CH3SCH3 (Dimethyl sulfide)

using model chemistry: B2PLYP=FULL/aug-cc-pVDZ

States and conformations

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