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	hartrees
Energy at 0K	-477.753804
Energy at 298.15K
HF Energy	-477.753804
Nuclear repulsion energy	109.773105

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	3074	3039	11.28	108.66	0.65	0.79
2	A₁	2967	2933	36.45	345.92	0.00	0.00
3	A₁	1438	1421	0.59	21.66	0.74	0.85
4	A₁	1325	1310	1.44	3.16	0.11	0.20
5	A₁	1021	1009	15.82	8.92	0.42	0.59
6	A₁	674	667	3.23	13.56	0.21	0.34
7	A₁	254	251	0.05	2.84	0.58	0.74
8	A₂	3050	3015	0.00	20.28	0.75	0.86
9	A₂	1412	1396	0.00	32.11	0.75	0.86
10	A₂	918	908	0.00	8.64	0.75	0.86
11	A₂	179	177	0.00	0.35	0.75	0.86
12	B₁	3042	3007	35.66	136.12	0.75	0.86
13	B₁	1421	1405	17.54	0.78	0.75	0.86
14	B₁	959	948	8.32	5.57	0.75	0.86
15	B₁	179	177	1.31	0.25	0.75	0.86
16	B₂	3074	3039	2.93	60.02	0.75	0.86
17	B₂	2970	2936	29.69	3.24	0.75	0.86
18	B₂	1429	1413	21.35	0.29	0.75	0.86
19	B₂	1299	1284	3.10	6.59	0.75	0.86
20	B₂	884	874	0.11	5.44	0.75	0.86
21	B₂	721	713	0.00	7.08	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.666
C2	0.000	1.392	-0.518
C3	0.000	-1.392	-0.518
H4	0.000	2.316	0.075
H5	0.000	-2.316	0.075
H6	0.899	1.378	-1.149
H7	-0.899	1.378	-1.149
H8	-0.899	-1.378	-1.149
H9	0.899	-1.378	-1.149

	S1	C2	C3	H4	H5	H6	H7	H8	H9
S1		1.8272	1.8272	2.3899	2.3899	2.4504	2.4504	2.4504	2.4504
C2	1.8272		2.7837	1.0975	3.7546	1.0992	1.0992	2.9801	2.9801
C3	1.8272	2.7837		3.7546	1.0975	2.9801	2.9801	1.0992	1.0992
H4	2.3899	1.0975	3.7546		4.6313	1.7852	1.7852	3.9940	3.9940
H5	2.3899	3.7546	1.0975	4.6313		3.9940	3.9940	1.7852	1.7852
H6	2.4504	1.0992	2.9801	1.7852	3.9940		1.7985	3.2912	2.7563
H7	2.4504	1.0992	2.9801	1.7852	3.9940	1.7985		2.7563	3.2912
H8	2.4504	2.9801	1.0992	3.9940	1.7852	3.2912	2.7563		1.7985
H9	2.4504	2.9801	1.0992	3.9940	1.7852	2.7563	3.2912	1.7985

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	H4	106.937	S1	C2	H6	111.280
S1	C2	H7	111.280	S1	C3	H5	106.937
S1	C3	H8	111.280	S1	C3	H9	111.280
C2	S1	C3	99.239	H4	C2	H6	108.720
H4	C2	H7	108.720	H5	C3	H8	108.720
H5	C3	H9	108.720	H6	C2	H7	109.798
H8	C3	H9	109.798

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

using model chemistry: PBEPBEultrafine/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	-0.027
2	C	-0.423
3	C	-0.423
4	H	0.150
5	H	0.150
6	H	0.143
7	H	0.143
8	H	0.143
9	H	0.143

<r²>	77.429
(<r²>)^1/2	8.799

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

using model chemistry: PBEPBEultrafine/TZVP

States and conformations

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