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	hartrees
Energy at 0K	-871.352081
Energy at 298.15K	-871.357744
Nuclear repulsion energy	209.836395

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3131	3102	3.10
2	A	3105	3077	6.28
3	A	3010	2982	11.61
4	A	1484	1471	0.35
5	A	1478	1464	13.18
6	A	1343	1330	0.24
7	A	962	953	0.52
8	A	958	949	8.84
9	A	622	617	1.02
10	A	416	413	0.02
11	A	188	186	1.26
12	A	114	113	0.01
13	A	73	72	1.54
14	B	3131	3103	5.98
15	B	3105	3077	0.72
16	B	3009	2982	5.96
17	B	1489	1475	29.09
18	B	1472	1459	16.16
19	B	1334	1322	2.59
20	B	968	959	22.60
21	B	955	946	6.54
22	B	622	617	1.81
23	B	220	218	2.17
24	B	137	136	0.53

Atom	x (Å)	y (Å)	z (Å)
S1	-0.504	1.018	-0.532
S2	0.504	-1.018	-0.532
C3	0.504	1.834	0.863
C4	-0.504	-1.834	0.863
H5	0.101	2.856	0.959
H6	0.356	1.278	1.800
H7	1.563	1.860	0.574
H8	-0.101	-2.856	0.959
H9	-0.356	-1.278	1.800
H10	-1.563	-1.860	0.574

	S1	S2	C3	C4	H5	H6	H7	H8	H9	H10
S1		2.2723	1.9048	3.1754	2.4422	2.4985	2.4906	4.1703	3.2758	3.2606
S2	2.2723		3.1754	1.9048	4.1703	3.2758	3.2606	2.4422	2.4985	2.4906
C3	1.9048	3.1754		3.8042	1.1021	1.0990	1.0978	4.7297	3.3616	4.2431
C4	3.1754	1.9048	3.8042		4.7297	3.3616	4.2431	1.1021	1.0990	1.0978
H5	2.4422	4.1703	1.1021	4.7297		1.8059	1.8092	5.7150	4.2430	5.0159
H6	2.4985	3.2758	1.0990	3.3616	1.8059		1.8159	4.2430	2.6531	3.8770
H7	2.4906	3.2606	1.0978	4.2431	1.8092	1.8159		5.0159	3.8770	4.8592
H8	4.1703	2.4422	4.7297	1.1021	5.7150	4.2430	5.0159		1.8059	1.8092
H9	3.2758	2.4985	3.3616	1.0990	4.2430	2.6531	3.8770	1.8059		1.8159
H10	3.2606	2.4906	4.2431	1.0978	5.0159	3.8770	4.8592	1.8092	1.8159

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	S2	C4	98.581	S1	C3	H5	105.489
S1	C3	H6	109.630	S1	C3	H7	109.117
S2	S1	C3	98.581	S2	C4	H8	105.489
S2	C4	H9	109.630	S2	C4	H10	109.117
H5	C3	H6	110.258	H5	C3	H7	110.653
H6	C3	H7	111.509	H8	C4	H9	110.258
H8	C4	H10	110.653	H9	C4	H10	111.509

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

using model chemistry: PBEPBE/3-21G

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	0.076
2	S	0.076
3	C	-0.832
4	C	-0.832
5	H	0.251
6	H	0.244
7	H	0.260
8	H	0.251
9	H	0.244
10	H	0.260

	x	y	z	Total
	0.000	0.000	2.577	2.577
CHELPG
AIM
ESP

	x	y	z
x	6.284	-0.587	0.000
y	-0.587	11.586	0.000
z	0.000	0.000	6.755

<r²>	168.173
(<r²>)^1/2	12.968

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

using model chemistry: PBEPBE/3-21G

States and conformations

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