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	hartrees
Energy at 0K	-875.822147
Energy at 298.15K	-875.828137
Nuclear repulsion energy	219.875774

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3077	3057	3.96
2	A	3059	3039	6.25
3	A	2975	2956	14.26
4	A	1420	1410	0.38
5	A	1406	1397	6.02
6	A	1283	1274	0.17
7	A	934	928	2.43
8	A	926	920	0.45
9	A	665	661	0.10
10	A	492	489	0.65
11	A	222	221	0.82
12	A	155	154	0.13
13	A	106	105	1.34
14	B	3076	3056	5.27
15	B	3060	3040	3.89
16	B	2974	2954	22.53
17	B	1423	1413	17.12
18	B	1401	1392	10.65
19	B	1276	1268	3.78
20	B	931	925	10.90
21	B	923	917	1.56
22	B	665	661	5.35
23	B	251	249	0.80
24	B	152	151	0.36

Atom	x (Å)	y (Å)	z (Å)
S1	-0.454	0.925	-0.492
S2	0.454	-0.925	-0.492
C3	0.454	1.859	0.793
C4	-0.454	-1.859	0.793
H5	0.047	2.879	0.764
H6	0.286	1.433	1.789
H7	1.524	1.886	0.561
H8	-0.047	-2.879	0.764
H9	-0.286	-1.433	1.789
H10	-1.524	-1.886	0.561

	S1	S2	C3	C4	H5	H6	H7	H8	H9	H10
S1		2.0606	1.8307	3.0665	2.3769	2.4510	2.4386	4.0269	3.2845	3.1862
S2	2.0606		3.0665	1.8307	4.0269	3.2845	3.1862	2.3769	2.4510	2.4386
C3	1.8307	3.0665		3.8279	1.0990	1.0958	1.0953	4.7652	3.5177	4.2418
C4	3.0665	1.8307	3.8279		4.7652	3.5177	4.2418	1.0990	1.0958	1.0953
H5	2.3769	4.0269	1.0990	4.7652		1.7889	1.7922	5.7596	4.4446	5.0214
H6	2.4510	3.2845	1.0958	3.5177	1.7889		1.8020	4.4446	2.9216	3.9741
H7	2.4386	3.1862	1.0953	4.2418	1.7922	1.8020		5.0214	3.9741	4.8493
H8	4.0269	2.3769	4.7652	1.0990	5.7596	4.4446	5.0214		1.7889	1.7922
H9	3.2845	2.4510	3.5177	1.0958	4.4446	2.9216	3.9741	1.7889		1.8020
H10	3.1862	2.4386	4.2418	1.0953	5.0214	3.9741	4.8493	1.7922	1.8020

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	S2	C4	103.849	S1	C3	H5	105.723
S1	C3	H6	111.261	S1	C3	H7	110.360
S2	S1	C3	103.849	S2	C4	H8	105.723
S2	C4	H9	111.261	S2	C4	H10	110.360
H5	C3	H6	109.191	H5	C3	H7	109.525
H6	C3	H7	110.648	H8	C4	H9	109.191
H8	C4	H10	109.525	H9	C4	H10	110.648

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

using model chemistry: PBEPBE/aug-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	-0.094
2	S	-0.094
3	C	-0.509
4	C	-0.509
5	H	0.188
6	H	0.203
7	H	0.213
8	H	0.188
9	H	0.203
10	H	0.213

	x	y	z	Total
	0.000	0.000	1.995	1.995
CHELPG
AIM
ESP

	x	y	z
x	9.413	0.098	0.000
y	0.098	14.076	0.000
z	0.000	0.000	9.910

<r²>	158.661
(<r²>)^1/2	12.596

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

using model chemistry: PBEPBE/aug-cc-pVTZ

States and conformations

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