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	hartrees
Energy at 0K	-478.016046
Energy at 298.15K
HF Energy	-478.016046
Nuclear repulsion energy	109.764507

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	3086	3041	16.47	111.69	0.66	0.79
2	A₁	2981	2938	42.30	339.03	0.00	0.00
3	A₁	1462	1441	0.30	21.26	0.75	0.86
4	A₁	1347	1327	2.48	2.40	0.09	0.16
5	A₁	1036	1021	14.39	9.07	0.43	0.60
6	A₁	660	651	3.45	15.77	0.20	0.33
7	A₁	262	258	0.04	2.81	0.59	0.74
8	A₂	3062	3018	0.00	19.03	0.75	0.86
9	A₂	1437	1416	0.00	31.28	0.75	0.86
10	A₂	935	922	0.00	8.46	0.75	0.86
11	A₂	178	175	0.00	0.31	0.75	0.86
12	B₁	3055	3011	48.10	137.12	0.75	0.86
13	B₁	1447	1426	14.65	0.84	0.75	0.86
14	B₁	974	960	7.24	5.55	0.75	0.86
15	B₁	184	182	1.19	0.24	0.75	0.86
16	B₂	3086	3042	6.56	59.59	0.75	0.86
17	B₂	2983	2940	36.45	2.61	0.75	0.86
18	B₂	1455	1434	18.66	0.19	0.75	0.86
19	B₂	1320	1301	6.69	5.52	0.75	0.86
20	B₂	902	889	0.05	4.82	0.75	0.86
21	B₂	706	696	0.06	8.57	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.669
C2	0.000	1.392	-0.520
C3	0.000	-1.392	-0.520
H4	0.000	2.315	0.066
H5	0.000	-2.315	0.066
H6	0.896	1.370	-1.150
H7	-0.896	1.370	-1.150
H8	-0.896	-1.370	-1.150
H9	0.896	-1.370	-1.150

	S1	C2	C3	H4	H5	H6	H7	H8	H9
S1		1.8309	1.8309	2.3921	2.3921	2.4471	2.4471	2.4471	2.4471
C2	1.8309		2.7832	1.0934	3.7523	1.0950	1.0950	2.9707	2.9707
C3	1.8309	2.7832		3.7523	1.0934	2.9707	2.9707	1.0950	1.0950
H4	2.3921	1.0934	3.7523		4.6294	1.7810	1.7810	3.9820	3.9820
H5	2.3921	3.7523	1.0934	4.6294		3.9820	3.9820	1.7810	1.7810
H6	2.4471	1.0950	2.9707	1.7810	3.9820		1.7918	3.2739	2.7400
H7	2.4471	1.0950	2.9707	1.7810	3.9820	1.7918		2.7400	3.2739
H8	2.4471	2.9707	1.0950	3.9820	1.7810	3.2739	2.7400		1.7918
H9	2.4471	2.9707	1.0950	3.9820	1.7810	2.7400	3.2739	1.7918

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	H4	107.058	S1	C2	H6	111.004
S1	C2	H7	111.004	S1	C3	H5	107.058
S1	C3	H8	111.004	S1	C3	H9	111.004
C2	S1	C3	98.940	H4	C2	H6	108.945
H4	C2	H7	108.945	H5	C3	H8	108.945
H5	C3	H9	108.945	H6	C2	H7	109.804
H8	C3	H9	109.804

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

using model chemistry: B97D3/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	-0.042
2	C	-0.377
3	C	-0.377
4	H	0.138
5	H	0.138
6	H	0.130
7	H	0.130
8	H	0.130
9	H	0.130

<r²>	77.309
(<r²>)^1/2	8.793

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

using model chemistry: B97D3/TZVP

States and conformations

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