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	hartrees
Energy at 0K	-472.343791
Energy at 298.15K
HF Energy	-472.298211
Nuclear repulsion energy	110.147416

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	3515	3515	2.14	45.38	0.70	0.82
2	A₁	3323	3323	3.83	81.19	0.00	0.01
3	A₁	1720	1720	0.33	28.28	0.74	0.85
4	A₁	1587	1587	0.27	3.16	0.67	0.80
5	A₁	1159	1159	13.51	6.70	0.62	0.77
6	A₁	839	839	0.40	14.84	0.17	0.29
7	A₁	312	312	0.13	1.16	0.55	0.71
8	A₂	3488	3488	0.00	5.33	0.75	0.86
9	A₂	1702	1702	0.00	36.13	0.75	0.86
10	A₂	1069	1069	0.00	4.78	0.75	0.86
11	A₂	179	179	0.00	0.08	0.75	0.86
12	B₁	3485	3485	12.20	46.39	0.75	0.86
13	B₁	1703	1703	7.26	0.44	0.75	0.86
14	B₁	1098	1098	1.07	4.27	0.75	0.86
15	B₁	177	177	0.54	0.00	0.75	0.86
16	B₂	3514	3514	0.01	23.24	0.75	0.86
17	B₂	3325	3325	4.25	0.25	0.75	0.86
18	B₂	1717	1717	8.47	0.06	0.75	0.86
19	B₂	1561	1561	12.60	4.92	0.75	0.86
20	B₂	1033	1033	0.13	1.15	0.75	0.86
21	B₂	888	888	0.13	8.45	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.681
C2	0.000	1.364	-0.523
C3	0.000	-1.364	-0.523
H4	0.000	2.315	0.028
H5	0.000	-2.315	0.028
H6	0.891	1.345	-1.171
H7	-0.891	1.345	-1.171
H8	-0.891	-1.345	-1.171
H9	0.891	-1.345	-1.171

	S1	C2	C3	H4	H5	H6	H7	H8	H9
S1		1.8197	1.8197	2.4056	2.4056	2.4565	2.4565	2.4565	2.4565
C2	1.8197		2.7279	1.0994	3.7202	1.1019	1.1019	2.9245	2.9245
C3	1.8197	2.7279		3.7202	1.0994	2.9245	2.9245	1.1019	1.1019
H4	2.4056	1.0994	3.7202		4.6304	1.7812	1.7812	3.9534	3.9534
H5	2.4056	3.7202	1.0994	4.6304		3.9534	3.9534	1.7812	1.7812
H6	2.4565	1.1019	2.9245	1.7812	3.9534		1.7827	3.2272	2.6901
H7	2.4565	1.1019	2.9245	1.7812	3.9534	1.7827		2.6901	3.2272
H8	2.4565	2.9245	1.1019	3.9534	1.7812	3.2272	2.6901		1.7827
H9	2.4565	2.9245	1.1019	3.9534	1.7812	2.6901	3.2272	1.7827

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	H4	108.456	S1	C2	H6	112.096
S1	C2	H7	112.096	S1	C3	H5	108.456
S1	C3	H8	112.096	S1	C3	H9	112.096
C2	S1	C3	97.098	H4	C2	H6	108.028
H4	C2	H7	108.028	H5	C3	H8	108.028
H5	C3	H9	108.028	H6	C2	H7	107.983
H8	C3	H9	107.983

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

using model chemistry: B2PLYP/STO-3G

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	S	0.159
2	C	-0.289
3	C	-0.289
4	H	0.074
5	H	0.074
6	H	0.068
7	H	0.068
8	H	0.068
9	H	0.068

<r²>	75.122
(<r²>)^1/2	8.667

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

using model chemistry: B2PLYP/STO-3G

States and conformations

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