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	hartrees
Energy at 0K	-478.002082
Energy at 298.15K
HF Energy	-478.002082
Nuclear repulsion energy	110.839860

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3138	3017	10.97
2	A₁	3034	2918	31.78
3	A₁	1479	1422	0.51
4	A₁	1357	1305	0.40
5	A₁	1049	1008	11.54
6	A₁	702	675	2.78
7	A₁	261	251	0.10
8	A₂	3118	2998	0.00
9	A₂	1456	1400	0.00
10	A₂	949	912	0.00
11	A₂	182	175	0.00
12	B₁	3110	2991	29.20
13	B₁	1465	1408	14.82
14	B₁	985	947	5.76
15	B₁	179	172	1.25
16	B₂	3139	3018	2.15
17	B₂	3037	2921	29.44
18	B₂	1471	1415	16.96
19	B₂	1334	1282	4.36
20	B₂	909	874	0.52
21	B₂	755	726	0.00

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.655
C2	0.000	1.383	-0.509
C3	0.000	-1.383	-0.509
H4	0.000	2.297	0.083
H5	0.000	-2.297	0.083
H6	0.892	1.370	-1.136
H7	-0.892	1.370	-1.136
H8	-0.892	-1.370	-1.136
H9	0.892	-1.370	-1.136

	S1	C2	C3	H4	H5	H6	H7	H8	H9
S1		1.8073	1.8073	2.3671	2.3671	2.4249	2.4249	2.4249	2.4249
C2	1.8073		2.7654	1.0893	3.7271	1.0906	1.0906	2.9608	2.9608
C3	1.8073	2.7654		3.7271	1.0893	2.9608	2.9608	1.0906	1.0906
H4	2.3671	1.0893	3.7271		4.5941	1.7724	1.7724	3.9660	3.9660
H5	2.3671	3.7271	1.0893	4.5941		3.9660	3.9660	1.7724	1.7724
H6	2.4249	1.0906	2.9608	1.7724	3.9660		1.7846	3.2699	2.7400
H7	2.4249	1.0906	2.9608	1.7724	3.9660	1.7846		2.7400	3.2699
H8	2.4249	2.9608	1.0906	3.9660	1.7724	3.2699	2.7400		1.7846
H9	2.4249	2.9608	1.0906	3.9660	1.7724	2.7400	3.2699	1.7846

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	H4	106.987	S1	C2	H6	111.178
S1	C2	H7	111.178	S1	C3	H5	106.987
S1	C3	H8	111.178	S1	C3	H9	111.178
C2	S1	C3	99.823	H4	C2	H6	108.798
H4	C2	H7	108.798	H5	C3	H8	108.798
H5	C3	H9	108.798	H6	C2	H7	109.806
H8	C3	H9	109.806

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

using model chemistry: B3PW91/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	-0.095
2	C	-0.261
3	C	-0.261
4	H	0.107
5	H	0.107
6	H	0.100
7	H	0.100
8	H	0.100
9	H	0.100

<r²>	76.114
(<r²>)^1/2	8.724

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

using model chemistry: B3PW91/cc-pVTZ

States and conformations

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