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	hartrees
Energy at 0K	-477.963078
Energy at 298.15K
HF Energy	-477.963078
Nuclear repulsion energy	110.244799

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	3152	3040	11.39	94.83	0.65	0.79
2	A₁	3035	2927	33.77	353.86	0.00	0.00
3	A₁	1446	1395	0.78	7.95	0.75	0.86
4	A₁	1331	1284	0.47	0.47	0.51	0.68
5	A₁	1034	997	10.21	0.43	0.07	0.13
6	A₁	700	675	3.03	19.18	0.08	0.15
7	A₁	258	249	0.09	3.43	0.62	0.77
8	A₂	3130	3019	0.00	23.17	0.75	0.86
9	A₂	1424	1374	0.00	11.07	0.75	0.86
10	A₂	931	898	0.00	0.28	0.75	0.86
11	A₂	172	166	0.00	0.13	0.75	0.86
12	B₁	3123	3012	25.90	132.65	0.75	0.86
13	B₁	1435	1384	14.36	0.04	0.75	0.86
14	B₁	968	933	4.96	0.00	0.75	0.86
15	B₁	175	169	1.03	0.08	0.75	0.86
16	B₂	3152	3041	2.75	51.28	0.75	0.86
17	B₂	3038	2930	30.49	6.07	0.75	0.86
18	B₂	1437	1386	15.84	0.21	0.75	0.86
19	B₂	1304	1258	4.66	0.43	0.75	0.86
20	B₂	894	862	0.44	0.36	0.75	0.86
21	B₂	753	726	0.08	7.10	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.660
C2	0.000	1.388	-0.512
C3	0.000	-1.388	-0.512
H4	0.000	2.310	0.082
H5	0.000	-2.310	0.082
H6	0.899	1.373	-1.143
H7	-0.899	1.373	-1.143
H8	-0.899	-1.373	-1.143
H9	0.899	-1.373	-1.143

	S1	C2	C3	H4	H5	H6	H7	H8	H9
S1		1.8166	1.8166	2.3813	2.3813	2.4380	2.4380	2.4380	2.4380
C2	1.8166		2.7754	1.0970	3.7451	1.0984	1.0984	2.9711	2.9711
C3	1.8166	2.7754		3.7451	1.0970	2.9711	2.9711	1.0984	1.0984
H4	2.3813	1.0970	3.7451		4.6200	1.7850	1.7850	3.9840	3.9840
H5	2.3813	3.7451	1.0970	4.6200		3.9840	3.9840	1.7850	1.7850
H6	2.4380	1.0984	2.9711	1.7850	3.9840		1.7985	3.2825	2.7459
H7	2.4380	1.0984	2.9711	1.7850	3.9840	1.7985		2.7459	3.2825
H8	2.4380	2.9711	1.0984	3.9840	1.7850	3.2825	2.7459		1.7985
H9	2.4380	2.9711	1.0984	3.9840	1.7850	2.7459	3.2825	1.7985

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	H4	107.025	S1	C2	H6	111.114
S1	C2	H7	111.114	S1	C3	H5	107.025
S1	C3	H8	111.114	S1	C3	H9	111.114
C2	S1	C3	99.620	H4	C2	H6	108.794
H4	C2	H7	108.794	H5	C3	H8	108.794
H5	C3	H9	108.794	H6	C2	H7	109.905
H8	C3	H9	109.905

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

using model chemistry: B3PW91/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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Number	Element	Mulliken
1	S	0.268
2	C	0.267
3	C	0.267
4	H	-0.169
5	H	-0.169
6	H	-0.116
7	H	-0.116
8	H	-0.116
9	H	-0.116

<r²>	76.835
(<r²>)^1/2	8.766

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

using model chemistry: B3PW91/aug-cc-pVDZ

States and conformations

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