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	hartrees
Energy at 0K	-477.855530
Energy at 298.15K
HF Energy	-477.675378
Nuclear repulsion energy	110.745568

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	3151	3151	10.66	92.62	0.66	0.79
2	A₁	3050	3050	32.76	354.92	0.00	0.00
3	A₁	1501	1501	0.65	7.75	0.75	0.86
4	A₁	1374	1374	0.62	1.03	0.09	0.16
5	A₁	1059	1059	9.54	0.24	0.19	0.32
6	A₁	698	698	2.51	20.69	0.08	0.15
7	A₁	263	263	0.04	3.30	0.64	0.78
8	A₂	3133	3133	0.00	19.91	0.75	0.86
9	A₂	1478	1478	0.00	10.54	0.75	0.86
10	A₂	963	963	0.00	0.12	0.75	0.86
11	A₂	184	184	0.00	0.10	0.75	0.86
12	B₁	3125	3125	23.81	128.08	0.75	0.86
13	B₁	1487	1487	13.30	0.03	0.75	0.86
14	B₁	997	997	3.92	0.03	0.75	0.86
15	B₁	185	185	0.80	0.06	0.75	0.86
16	B₂	3152	3152	2.78	48.84	0.75	0.86
17	B₂	3054	3054	28.11	4.81	0.75	0.86
18	B₂	1493	1493	14.92	0.15	0.75	0.86
19	B₂	1351	1351	5.38	0.05	0.75	0.86
20	B₂	922	922	0.21	0.14	0.75	0.86
21	B₂	751	751	0.07	7.92	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.662
C2	0.000	1.380	-0.514
C3	0.000	-1.380	-0.514
H4	0.000	2.298	0.068
H5	0.000	-2.298	0.068
H6	0.891	1.356	-1.139
H7	-0.891	1.356	-1.139
H8	-0.891	-1.356	-1.139
H9	0.891	-1.356	-1.139

	S1	C2	C3	H4	H5	H6	H7	H8	H9
S1		1.8130	1.8130	2.3731	2.3731	2.4237	2.4237	2.4237	2.4237
C2	1.8130		2.7593	1.0870	3.7230	1.0881	1.0881	2.9438	2.9438
C3	1.8130	2.7593		3.7230	1.0870	2.9438	2.9438	1.0881	1.0881
H4	2.3731	1.0870	3.7230		4.5951	1.7711	1.7711	3.9492	3.9492
H5	2.3731	3.7230	1.0870	4.5951		3.9492	3.9492	1.7711	1.7711
H6	2.4237	1.0881	2.9438	1.7711	3.9492		1.7814	3.2443	2.7115
H7	2.4237	1.0881	2.9438	1.7711	3.9492	1.7814		2.7115	3.2443
H8	2.4237	2.9438	1.0881	3.9492	1.7711	3.2443	2.7115		1.7814
H9	2.4237	2.9438	1.0881	3.9492	1.7711	2.7115	3.2443	1.7814

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	H4	107.168	S1	C2	H6	110.835
S1	C2	H7	110.835	S1	C3	H5	107.168
S1	C3	H8	110.835	S1	C3	H9	110.835
C2	S1	C3	99.102	H4	C2	H6	109.024
H4	C2	H7	109.024	H5	C3	H8	109.024
H5	C3	H9	109.024	H6	C2	H7	109.881
H8	C3	H9	109.881

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

using model chemistry: B2PLYP/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	-0.272
2	C	-0.960
3	C	-0.960
4	H	0.391
5	H	0.391
6	H	0.353
7	H	0.353
8	H	0.353
9	H	0.353

<r²>	76.433
(<r²>)^1/2	8.743

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

using model chemistry: B2PLYP/daug-cc-pVTZ

States and conformations

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