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	hartrees
Energy at 0K	-478.083241
Energy at 298.15K
HF Energy	-478.083241
Nuclear repulsion energy	110.355460

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	3124	3020	12.60	103.71	0.64	0.78
2	A₁	3028	2927	33.79	321.50	0.00	0.00
3	A₁	1488	1438	0.37	14.29	0.75	0.86
4	A₁	1366	1320	0.73	0.40	0.29	0.45
5	A₁	1051	1016	10.81	2.77	0.37	0.54
6	A₁	681	658	2.68	16.79	0.12	0.22
7	A₁	262	253	0.08	3.09	0.62	0.76
8	A₂	3104	3001	0.00	20.03	0.75	0.86
9	A₂	1465	1417	0.00	17.94	0.75	0.86
10	A₂	953	921	0.00	2.89	0.75	0.86
11	A₂	181	175	0.00	0.10	0.75	0.86
12	B₁	3097	2993	33.68	123.51	0.75	0.86
13	B₁	1474	1425	13.66	0.07	0.75	0.86
14	B₁	988	955	5.18	1.63	0.75	0.86
15	B₁	179	173	1.12	0.20	0.75	0.86
16	B₂	3125	3021	3.50	56.14	0.75	0.86
17	B₂	3031	2930	30.36	2.88	0.75	0.86
18	B₂	1481	1431	16.22	0.24	0.75	0.86
19	B₂	1342	1298	6.16	1.56	0.75	0.86
20	B₂	914	883	0.35	1.37	0.75	0.86
21	B₂	733	708	0.03	7.74	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.660
C2	0.000	1.391	-0.513
C3	0.000	-1.391	-0.513
H4	0.000	2.305	0.078
H5	0.000	-2.305	0.078
H6	0.891	1.375	-1.139
H7	-0.891	1.375	-1.139
H8	-0.891	-1.375	-1.139
H9	0.891	-1.375	-1.139

	S1	C2	C3	H4	H5	H6	H7	H8	H9
S1		1.8189	1.8189	2.3769	2.3769	2.4332	2.4332	2.4332	2.4332
C2	1.8189		2.7816	1.0881	3.7423	1.0895	1.0895	2.9729	2.9729
C3	1.8189	2.7816		3.7423	1.0881	2.9729	2.9729	1.0895	1.0895
H4	2.3769	1.0881	3.7423		4.6093	1.7717	1.7717	3.9772	3.9772
H5	2.3769	3.7423	1.0881	4.6093		3.9772	3.9772	1.7717	1.7717
H6	2.4332	1.0895	2.9729	1.7717	3.9772		1.7828	3.2779	2.7507
H7	2.4332	1.0895	2.9729	1.7717	3.9772	1.7828		2.7507	3.2779
H8	2.4332	2.9729	1.0895	3.9772	1.7717	3.2779	2.7507		1.7828
H9	2.4332	2.9729	1.0895	3.9772	1.7717	2.7507	3.2779	1.7828

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	H4	106.995	S1	C2	H6	111.076
S1	C2	H7	111.076	S1	C3	H5	106.995
S1	C3	H8	111.076	S1	C3	H9	111.076
C2	S1	C3	99.747	H4	C2	H6	108.900
H4	C2	H7	108.900	H5	C3	H8	108.900
H5	C3	H9	108.900	H6	C2	H7	109.808
H8	C3	H9	109.808

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

using model chemistry: B3LYPultrafine/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	-0.069
2	C	-0.288
3	C	-0.288
4	H	0.112
5	H	0.112
6	H	0.105
7	H	0.105
8	H	0.105
9	H	0.105

<r²>	76.875
(<r²>)^1/2	8.768

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

using model chemistry: B3LYPultrafine/cc-pVTZ

States and conformations

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