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	hartrees
Energy at 0K	-871.810546
Energy at 298.15K	-871.816254
HF Energy	-871.810546
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3149	3095	4.86
2	A	3122	3069	7.60
3	A	3027	2975	15.50
4	A	1503	1478	0.03
5	A	1499	1473	11.10
6	A	1357	1334	1.34
7	A	973	956	3.36
8	A	970	954	4.88
9	A	600	590	1.67
10	A	402	395	0.02
11	A	192	189	0.94
12	A	138	136	0.23
13	A	82	81	1.47
14	B	3148	3095	10.40
15	B	3121	3068	2.88
16	B	3025	2974	9.59
17	B	1508	1482	24.37
18	B	1491	1466	14.00
19	B	1347	1324	6.19
20	B	978	962	19.93
21	B	966	950	5.95
22	B	600	590	1.65
23	B	225	221	2.04
24	B	139	136	0.47

Atom	x (Å)	y (Å)	z (Å)
S1	-0.506	1.024	-0.539
S2	0.506	-1.024	-0.539
C3	0.506	1.823	0.876
C4	-0.506	-1.823	0.876
H5	0.108	2.840	0.985
H6	0.353	1.250	1.796
H7	1.560	1.844	0.586
H8	-0.108	-2.840	0.985
H9	-0.353	-1.250	1.796
H10	-1.560	-1.844	0.586

	S1	S2	C3	C4	H5	H6	H7	H8	H9	H10
S1		2.2847	1.9133	3.1790	2.4482	2.4974	2.4905	4.1727	3.2625	3.2562
S2	2.2847		3.1790	1.9133	4.1727	3.2625	3.2562	2.4482	2.4974	2.4905
C3	1.9133	3.1790		3.7830	1.0976	1.0945	1.0933	4.7039	3.3201	4.2182
C4	3.1790	1.9133	3.7830		4.7039	3.3201	4.2182	1.0976	1.0945	1.0933
H5	2.4482	4.1727	1.0976	4.7039		1.8016	1.8052	5.6837	4.1945	4.9876
H6	2.4974	3.2625	1.0945	3.3201	1.8016		1.8091	4.1945	2.5971	3.8329
H7	2.4905	3.2562	1.0933	4.2182	1.8052	1.8091		4.9876	3.8329	4.8301
H8	4.1727	2.4482	4.7039	1.0976	5.6837	4.1945	4.9876		1.8016	1.8052
H9	3.2625	2.4974	3.3201	1.0945	4.1945	2.5971	3.8329	1.8016		1.8091
H10	3.2562	2.4905	4.2182	1.0933	4.9876	3.8329	4.8301	1.8052	1.8091

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	S2	C4	102.252	S1	C3	H5	106.295
S1	C3	H6	111.195	S1	C3	H7	110.473
S2	S1	C3	102.252	S2	C4	H8	106.295
S2	C4	H9	111.195	S2	C4	H10	110.473
H5	C3	H6	109.155	H5	C3	H7	109.483
H6	C3	H7	110.148	H8	C4	H9	109.155
H8	C4	H10	109.483	H9	C4	H10	110.148

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

using model chemistry: B97D3/3-21G

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	0.069
2	S	0.069
3	C	-0.802
4	C	-0.802
5	H	0.242
6	H	0.238
7	H	0.253
8	H	0.242
9	H	0.238
10	H	0.253

	x	y	z	Total
	0.000	0.000	2.595	2.595
CHELPG
AIM
ESP

	x	y	z
x	6.290	-0.610	0.000
y	-0.610	11.610	0.000
z	0.000	0.000	6.827

<r²>	168.172
(<r²>)^1/2	12.968

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

using model chemistry: B97D3/3-21G

States and conformations

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