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	hartrees
Energy at 0K	-876.254562
Energy at 298.15K	-876.260707
Nuclear repulsion energy	221.256560

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3175	3030	5.68
2	A	3160	3015	8.74
3	A	3071	2931	22.93
4	A	1492	1424	0.49
5	A	1485	1417	9.37
6	A	1385	1322	1.18
7	A	1000	954	9.45
8	A	992	947	2.02
9	A	715	682	0.21
10	A	500	477	0.32
11	A	234	223	1.84
12	A	156	149	0.01
13	A	100	95	1.35
14	B	3174	3029	11.27
15	B	3159	3015	6.40
16	B	3069	2929	25.07
17	B	1497	1429	24.19
18	B	1479	1411	13.73
19	B	1378	1315	2.36
20	B	999	954	24.37
21	B	990	945	6.10
22	B	713	680	2.75
23	B	262	250	1.95
24	B	170	162	0.52

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.034	-0.494
S2	0.000	-1.034	-0.494
C3	1.217	1.423	0.794
C4	-1.217	-1.423	0.794
H5	1.310	2.510	0.809
H6	0.886	1.085	1.775
H7	2.185	0.985	0.555
H8	-1.310	-2.510	0.809
H9	-0.886	-1.085	1.775
H10	-2.185	-0.985	0.555

	S1	S2	C3	C4	H5	H6	H7	H8	H9	H10
S1		2.0672	1.8141	3.0286	2.3649	2.4359	2.4242	3.9962	3.2277	3.1545
S2	2.0672		3.0286	1.8141	3.9962	3.2277	3.1545	2.3649	2.4359	2.4242
C3	1.8141	3.0286		3.7445	1.0912	1.0890	1.0882	4.6745	3.4165	4.1748
C4	3.0286	1.8141	3.7445		4.6745	3.4165	4.1748	1.0912	1.0890	1.0882
H5	2.3649	3.9962	1.0912	4.6745		1.7728	1.7757	5.6622	4.3215	4.9492
H6	2.4359	3.2277	1.0890	3.4165	1.7728		1.7842	4.3215	2.8012	3.8989
H7	2.4242	3.1545	1.0882	4.1748	1.7757	1.7842		4.9492	3.8989	4.7935
H8	3.9962	2.3649	4.6745	1.0912	5.6622	4.3215	4.9492		1.7728	1.7757
H9	3.2277	2.4359	3.4165	1.0890	4.3215	2.8012	3.8989	1.7728		1.7842
H10	3.1545	2.4242	4.1748	1.0882	4.9492	3.8989	4.7935	1.7757	1.7842

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	S2	C4	102.383	S1	C3	H5	106.298
S1	C3	H6	111.636	S1	C3	H7	110.788
S2	S1	C3	102.383	S2	C4	H8	106.298
S2	C4	H9	111.636	S2	C4	H10	110.788
H5	C3	H6	108.808	H5	C3	H7	109.129
H6	C3	H7	110.067	H8	C4	H9	108.808
H8	C4	H10	109.129	H9	C4	H10	110.067

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

using model chemistry: mPW1PW91/6-311G*

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	0.040
2	S	0.040
3	C	-0.819
4	C	-0.819
5	H	0.257
6	H	0.254
7	H	0.269
8	H	0.257
9	H	0.254
10	H	0.269

<r²>	155.993
(<r²>)^1/2	12.490

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

using model chemistry: mPW1PW91/6-311G*

States and conformations

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