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	hartrees
Energy at 0K	-875.820060
Energy at 298.15K	-875.826063
Nuclear repulsion energy	219.881507

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3077	3056	5.01
2	A	3059	3038	7.47
3	A	2975	2954	14.45
4	A	1422	1412	0.47
5	A	1408	1399	5.80
6	A	1285	1277	0.38
7	A	935	929	3.33
8	A	927	921	0.61
9	A	665	660	0.07
10	A	494	491	0.65
11	A	223	221	0.85
12	A	157	156	0.17
13	A	107	107	1.21
14	B	3077	3056	7.12
15	B	3060	3039	4.37
16	B	2973	2953	22.83
17	B	1425	1415	16.73
18	B	1403	1393	10.82
19	B	1279	1270	4.61
20	B	932	926	12.68
21	B	923	917	2.34
22	B	665	661	5.54
23	B	252	250	0.87
24	B	154	153	0.36

Atom	x (Å)	y (Å)	z (Å)
S1	-0.455	0.924	-0.492
S2	0.455	-0.924	-0.492
C3	0.455	1.859	0.793
C4	-0.455	-1.859	0.793
H5	0.049	2.880	0.763
H6	0.286	1.434	1.789
H7	1.525	1.884	0.561
H8	-0.049	-2.880	0.763
H9	-0.286	-1.434	1.789
H10	-1.525	-1.884	0.561

	S1	S2	C3	C4	H5	H6	H7	H8	H9	H10
S1		2.0600	1.8311	3.0657	2.3777	2.4523	2.4393	4.0265	3.2857	3.1849
S2	2.0600		3.0657	1.8311	4.0265	3.2857	3.1849	2.3777	2.4523	2.4393
C3	1.8311	3.0657		3.8276	1.0992	1.0961	1.0955	4.7658	3.5193	4.2409
C4	3.0657	1.8311	3.8276		4.7658	3.5193	4.2409	1.0992	1.0961	1.0955
H5	2.3777	4.0265	1.0992	4.7658		1.7890	1.7922	5.7608	4.4471	5.0215
H6	2.4523	3.2857	1.0961	3.5193	1.7890		1.8018	4.4471	2.9246	3.9749
H7	2.4393	3.1849	1.0955	4.2409	1.7922	1.8018		5.0215	3.9749	4.8482
H8	4.0265	2.3777	4.7658	1.0992	5.7608	4.4471	5.0215		1.7890	1.7922
H9	3.2857	2.4523	3.5193	1.0961	4.4471	2.9246	3.9749	1.7890		1.8018
H10	3.1849	2.4393	4.2409	1.0955	5.0215	3.9749	4.8482	1.7922	1.8018

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	S2	C4	103.824	S1	C3	H5	105.752
S1	C3	H6	111.325	S1	C3	H7	110.384
S2	S1	C3	103.824	S2	C4	H8	105.752
S2	C4	H9	111.325	S2	C4	H10	110.384
H5	C3	H6	109.163	H5	C3	H7	109.492
H6	C3	H7	110.595	H8	C4	H9	109.163
H8	C4	H10	109.492	H9	C4	H10	110.595

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

using model chemistry: PBEPBE/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	-0.065
2	S	-0.065
3	C	-0.271
4	C	-0.271
5	H	0.105
6	H	0.111
7	H	0.121
8	H	0.105
9	H	0.111
10	H	0.121

	x	y	z	Total
	0.000	0.000	1.980	1.980
CHELPG
AIM
ESP

	x	y	z
x	7.975	0.055	0.000
y	0.055	13.061	0.000
z	0.000	0.000	8.585

<r²>	158.458
(<r²>)^1/2	12.588

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

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

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