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	hartrees
Energy at 0K	-876.109643
Energy at 298.15K	-876.115534
HF Energy	-876.109643
Nuclear repulsion energy	216.099799

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3087	3062	8.08
2	A	3068	3043	10.07
3	A	2987	2963	15.95
4	A	1469	1457	0.53
5	A	1455	1444	4.98
6	A	1336	1325	4.54
7	A	958	950	6.32
8	A	952	944	1.42
9	A	636	631	0.04
10	A	453	449	0.31
11	A	217	215	1.24
12	A	152	151	0.06
13	A	101	101	1.46
14	B	3086	3061	12.22
15	B	3068	3043	6.72
16	B	2986	2961	23.39
17	B	1472	1460	18.04
18	B	1450	1438	8.83
19	B	1329	1318	10.94
20	B	957	949	18.45
21	B	948	940	3.60
22	B	636	631	2.87
23	B	244	242	1.34
24	B	155	153	0.42

Atom	x (Å)	y (Å)	z (Å)
S1	-0.462	0.935	-0.490
S2	0.462	-0.935	-0.490
C3	0.462	1.901	0.788
C4	-0.462	-1.901	0.788
H5	0.036	2.918	0.777
H6	0.331	1.475	1.794
H7	1.532	1.958	0.542
H8	-0.036	-2.918	0.777
H9	-0.331	-1.475	1.794
H10	-1.532	-1.958	0.542

	S1	S2	C3	C4	H5	H6	H7	H8	H9	H10
S1		2.0854	1.8499	3.1110	2.4052	2.4776	2.4668	4.0779	3.3232	3.2521
S2	2.0854		3.1110	1.8499	4.0779	3.3232	3.2521	2.4052	2.4776	2.4668
C3	1.8499	3.1110		3.9130	1.1022	1.0999	1.0993	4.8445	3.6111	4.3503
C4	3.1110	1.8499	3.9130		4.8445	3.6111	4.3503	1.1022	1.0999	1.0993
H5	2.4052	4.0779	1.1022	4.8445		1.7894	1.7930	5.8357	4.5240	5.1264
H6	2.4776	3.3232	1.0999	3.6111	1.7894		1.8006	4.5240	3.0238	4.1013
H7	2.4668	3.2521	1.0993	4.3503	1.7930	1.8006		5.1264	4.1013	4.9711
H8	4.0779	2.4052	4.8445	1.1022	5.8357	4.5240	5.1264		1.7894	1.7930
H9	3.3232	2.4776	3.6111	1.0999	4.5240	3.0238	4.1013	1.7894		1.8006
H10	3.2521	2.4668	4.3503	1.0993	5.1264	4.1013	4.9711	1.7930	1.8006

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	S2	C4	104.313	S1	C3	H5	106.352
S1	C3	H6	111.727	S1	C3	H7	110.960
S2	S1	C3	104.313	S2	C4	H8	106.352
S2	C4	H9	111.727	S2	C4	H10	110.960
H5	C3	H6	108.699	H5	C3	H7	109.067
H6	C3	H7	109.920	H8	C4	H9	108.699
H8	C4	H10	109.067	H9	C4	H10	109.920

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

using model chemistry: BLYP/6-31G*

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	0.010
2	S	0.010
3	C	-0.535
4	C	-0.535
5	H	0.173
6	H	0.171
7	H	0.182
8	H	0.173
9	H	0.171
10	H	0.182

	x	y	z	Total
	0.000	0.000	2.196	2.196
CHELPG
AIM
ESP

	x	y	z
x	6.751	-0.236	0.000
y	-0.236	11.783	0.000
z	0.000	0.000	7.166

<r²>	163.352
(<r²>)^1/2	12.781

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

using model chemistry: BLYP/6-31G*

States and conformations

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