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	hartrees
Energy at 0K	-876.129951
Energy at 298.15K	-876.135859
Nuclear repulsion energy	217.469978

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3078	3061	6.34
2	A	3058	3041	7.62
3	A	2975	2958	13.06
4	A	1438	1430	0.64
5	A	1424	1416	3.18
6	A	1299	1291	4.21
7	A	936	931	3.54
8	A	931	926	0.72
9	A	637	634	0.01
10	A	468	466	0.52
11	A	219	218	0.85
12	A	152	151	0.12
13	A	103	103	1.37
14	B	3077	3060	8.46
15	B	3058	3041	5.72
16	B	2973	2957	21.47
17	B	1440	1432	12.97
18	B	1418	1411	6.66
19	B	1290	1283	15.23
20	B	936	930	14.66
21	B	925	920	2.23
22	B	637	634	3.39
23	B	247	245	1.07
24	B	151	150	0.37

Atom	x (Å)	y (Å)	z (Å)
S1	-0.461	0.935	-0.495
S2	0.461	-0.935	-0.495
C3	0.461	1.889	0.799
C4	-0.461	-1.889	0.799
H5	0.046	2.908	0.767
H6	0.298	1.462	1.797
H7	1.531	1.919	0.561
H8	-0.046	-2.908	0.767
H9	-0.298	-1.462	1.797
H10	-1.531	-1.919	0.561

	S1	S2	C3	C4	H5	H6	H7	H8	H9	H10
S1		2.0855	1.8526	3.1069	2.3960	2.4710	2.4601	4.0668	3.3207	3.2267
S2	2.0855		3.1069	1.8526	4.0668	3.3207	3.2267	2.3960	2.4710	2.4601
C3	1.8526	3.1069		3.8892	1.1008	1.0977	1.0971	4.8244	3.5783	4.3046
C4	3.1069	1.8526	3.8892		4.8244	3.5783	4.3046	1.1008	1.0977	1.0971
H5	2.3960	4.0668	1.1008	4.8244		1.7935	1.7964	5.8175	4.5035	5.0830
H6	2.4710	3.3207	1.0977	3.5783	1.7935		1.8043	4.5035	2.9847	4.0385
H7	2.4601	3.2267	1.0971	4.3046	1.7964	1.8043		5.0830	4.0385	4.9108
H8	4.0668	2.3960	4.8244	1.1008	5.8175	4.5035	5.0830		1.7935	1.7964
H9	3.3207	2.4710	3.5783	1.0977	4.5035	2.9847	4.0385	1.7935		1.8043
H10	3.2267	2.4601	4.3046	1.0971	5.0830	4.0385	4.9108	1.7964	1.8043

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	S2	C4	104.012	S1	C3	H5	105.595
S1	C3	H6	111.169	S1	C3	H7	110.388
S2	S1	C3	104.012	S2	C4	H8	105.595
S2	C4	H9	111.169	S2	C4	H10	110.388
H5	C3	H6	109.331	H5	C3	H7	109.637
H6	C3	H7	110.590	H8	C4	H9	109.331
H8	C4	H10	109.637	H9	C4	H10	110.590

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

using model chemistry: BLYP/6-31G(2df,p)

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	-0.081
2	S	-0.081
3	C	-0.324
4	C	-0.324
5	H	0.133
6	H	0.130
7	H	0.141
8	H	0.133
9	H	0.130
10	H	0.141

	x	y	z	Total
	0.000	0.000	2.078	2.078
CHELPG
AIM
ESP

	x	y	z
x	7.385	-0.113	0.000
y	-0.113	12.301	0.000
z	0.000	0.000	7.838

<r²>	161.496
(<r²>)^1/2	12.708

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

using model chemistry: BLYP/6-31G(2df,p)

States and conformations

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