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	hartrees
Energy at 0K	-876.090333
Energy at 298.15K	-876.096408
Nuclear repulsion energy	220.289477

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3172	3045	4.79
2	A	3158	3032	6.13
3	A	3062	2940	18.02
4	A	1474	1415	0.44
5	A	1462	1404	9.05
6	A	1361	1307	0.61
7	A	981	942	5.22
8	A	977	938	0.69
9	A	704	676	0.01
10	A	504	484	0.40
11	A	230	221	1.55
12	A	146	140	0.07
13	A	101	97	1.55
14	B	3172	3045	6.29
15	B	3157	3031	3.42
16	B	3060	2938	22.75
17	B	1478	1419	23.78
18	B	1456	1398	14.40
19	B	1355	1301	1.85
20	B	982	943	16.60
21	B	971	932	2.32
22	B	702	674	3.43
23	B	259	249	1.30
24	B	156	150	0.53

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.032	-0.491
S2	0.000	-1.032	-0.491
C3	1.226	1.458	0.789
C4	-1.226	-1.458	0.789
H5	1.313	2.549	0.773
H6	0.897	1.144	1.783
H7	2.198	1.017	0.557
H8	-1.313	-2.549	0.773
H9	-0.897	-1.144	1.783
H10	-2.198	-1.017	0.557

	S1	S2	C3	C4	H5	H6	H7	H8	H9	H10
S1		2.0647	1.8228	3.0565	2.3707	2.4464	2.4348	4.0181	3.2726	3.1826
S2	2.0647		3.0565	1.8228	4.0181	3.2726	3.1826	2.3707	2.4464	2.4348
C3	1.8228	3.0565		3.8096	1.0945	1.0922	1.0918	4.7432	3.5020	4.2310
C4	3.0565	1.8228	3.8096		4.7432	3.5020	4.2310	1.0945	1.0922	1.0918
H5	2.3707	4.0181	1.0945	4.7432		1.7788	1.7818	5.7339	4.4205	5.0086
H6	2.4464	3.2726	1.0922	3.5020	1.7788		1.7912	4.4205	2.9079	3.9687
H7	2.4348	3.1826	1.0918	4.2310	1.7818	1.7912		5.0086	3.9687	4.8433
H8	4.0181	2.3707	4.7432	1.0945	5.7339	4.4205	5.0086		1.7788	1.7818
H9	3.2726	2.4464	3.5020	1.0922	4.4205	2.9079	3.9687	1.7788		1.7912
H10	3.1826	2.4348	4.2310	1.0918	5.0086	3.9687	4.8433	1.7818	1.7912

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	S2	C4	103.498	S1	C3	H5	105.996
S1	C3	H6	111.655	S1	C3	H7	110.805
S2	S1	C3	103.498	S2	C4	H8	105.996
S2	C4	H9	111.655	S2	C4	H10	110.805
H5	C3	H6	108.876	H5	C3	H7	109.174
H6	C3	H7	110.206	H8	C4	H9	108.876
H8	C4	H10	109.174	H9	C4	H10	110.206

All results from a given calculation for CH₃SSCH₃ (Disulfide, dimethyl)

using model chemistry: B3PW91/6-31+G**

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	0.053
2	S	0.053
3	C	-0.654
4	C	-0.654
5	H	0.196
6	H	0.196
7	H	0.209
8	H	0.196
9	H	0.196
10	H	0.209

<r²>	157.937
(<r²>)^1/2	12.567

All results from a given calculation for CH3SSCH3 (Disulfide, dimethyl)

using model chemistry: B3PW91/6-31+G**

States and conformations

All results from a given calculation for CH₃SSCH₃ (Disulfide, dimethyl)