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	hartrees
Energy at 0K	-478.084812
Energy at 298.15K
HF Energy	-478.084812
Nuclear repulsion energy	110.361087

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	3123	3123	11.43	95.73	0.64	0.78
2	A₁	3029	3029	34.73	359.67	0.00	0.00
3	A₁	1487	1487	0.76	7.97	0.75	0.86
4	A₁	1364	1364	0.68	0.81	0.13	0.23
5	A₁	1051	1051	9.99	0.21	0.21	0.35
6	A₁	680	680	2.55	19.81	0.08	0.16
7	A₁	261	261	0.06	3.58	0.63	0.77
8	A₂	3104	3104	0.00	23.04	0.75	0.86
9	A₂	1465	1465	0.00	10.97	0.75	0.86
10	A₂	953	953	0.00	0.17	0.75	0.86
11	A₂	182	182	0.00	0.11	0.75	0.86
12	B₁	3096	3096	26.55	137.93	0.75	0.86
13	B₁	1473	1473	13.33	0.04	0.75	0.86
14	B₁	988	988	4.25	0.03	0.75	0.86
15	B₁	180	180	0.89	0.07	0.75	0.86
16	B₂	3124	3124	2.92	53.16	0.75	0.86
17	B₂	3032	3032	29.59	6.69	0.75	0.86
18	B₂	1480	1480	15.60	0.24	0.75	0.86
19	B₂	1341	1341	5.20	0.11	0.75	0.86
20	B₂	914	914	0.24	0.18	0.75	0.86
21	B₂	732	732	0.06	7.70	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.659
C2	0.000	1.391	-0.513
C3	0.000	-1.391	-0.513
H4	0.000	2.305	0.079
H5	0.000	-2.305	0.079
H6	0.891	1.375	-1.138
H7	-0.891	1.375	-1.138
H8	-0.891	-1.375	-1.138
H9	0.891	-1.375	-1.138

	S1	C2	C3	H4	H5	H6	H7	H8	H9
S1		1.8189	1.8189	2.3766	2.3766	2.4323	2.4323	2.4323	2.4323
C2	1.8189		2.7826	1.0880	3.7429	1.0892	1.0892	2.9731	2.9731
C3	1.8189	2.7826		3.7429	1.0880	2.9731	2.9731	1.0892	1.0892
H4	2.3766	1.0880	3.7429		4.6092	1.7718	1.7718	3.9770	3.9770
H5	2.3766	3.7429	1.0880	4.6092		3.9770	3.9770	1.7718	1.7718
H6	2.4323	1.0892	2.9731	1.7718	3.9770		1.7829	3.2777	2.7504
H7	2.4323	1.0892	2.9731	1.7718	3.9770	1.7829		2.7504	3.2777
H8	2.4323	2.9731	1.0892	3.9770	1.7718	3.2777	2.7504		1.7829
H9	2.4323	2.9731	1.0892	3.9770	1.7718	2.7504	3.2777	1.7829

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	H4	106.983	S1	C2	H6	111.021
S1	C2	H7	111.021	S1	C3	H5	106.983
S1	C3	H8	111.021	S1	C3	H9	111.021
C2	S1	C3	99.795	H4	C2	H6	108.939
H4	C2	H7	108.939	H5	C3	H8	108.939
H5	C3	H9	108.939	H6	C2	H7	109.854
H8	C3	H9	109.854

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

using model chemistry: B3LYPultrafine/daug-cc-pVTZ

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	-0.150
2	C	-0.745
3	C	-0.745
4	H	0.294
5	H	0.294
6	H	0.263
7	H	0.263
8	H	0.263
9	H	0.263

<r²>	76.986
(<r²>)^1/2	8.774

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

using model chemistry: B3LYPultrafine/daug-cc-pVTZ

States and conformations

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