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	hartrees
Energy at 0K	-875.771072
Energy at 298.15K	-875.777202
HF Energy	-875.602220
Nuclear repulsion energy	220.292339

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3201	3039	4.92
2	A	3185	3024	8.14
3	A	3097	2939	17.47
4	A	1527	1449	0.52
5	A	1514	1437	6.48
6	A	1410	1339	2.74
7	A	1013	961	5.78
8	A	1007	955	2.21
9	A	713	677	0.16
10	A	508	482	0.23
11	A	233	222	1.52
12	A	152	144	0.00
13	A	100	95	1.44
14	B	3201	3038	9.12
15	B	3185	3023	4.63
16	B	3095	2938	19.34
17	B	1530	1453	18.47
18	B	1508	1431	10.20
19	B	1403	1332	6.31
20	B	1013	961	18.89
21	B	1003	952	3.08
22	B	710	674	1.63
23	B	262	249	1.37
24	B	165	157	0.41

Atom	x (Å)	y (Å)	z (Å)
S1	-0.457	0.928	-0.498
S2	0.457	-0.928	-0.498
C3	0.457	1.832	0.801
C4	-0.457	-1.832	0.801
H5	0.053	2.847	0.809
H6	0.304	1.381	1.782
H7	1.521	1.869	0.568
H8	-0.053	-2.847	0.809
H9	-0.304	-1.381	1.782
H10	-1.521	-1.869	0.568

	S1	S2	C3	C4	H5	H6	H7	H8	H9	H10
S1		2.0687	1.8266	3.0497	2.3767	2.4458	2.4358	4.0150	3.2486	3.1765
S2	2.0687		3.0497	1.8266	4.0150	3.2486	3.1765	2.3767	2.4458	2.4358
C3	1.8266	3.0497		3.7753	1.0929	1.0908	1.0900	4.7061	3.4444	4.2021
C4	3.0497	1.8266	3.7753		4.7061	3.4444	4.2021	1.0929	1.0908	1.0900
H5	2.3767	4.0150	1.0929	4.7061		1.7774	1.7808	5.6948	4.3533	4.9771
H6	2.4458	3.2486	1.0908	3.4444	1.7774		1.7869	4.3533	2.8285	3.9200
H7	2.4358	3.1765	1.0900	4.2021	1.7808	1.7869		4.9771	3.9200	4.8190
H8	4.0150	2.3767	4.7061	1.0929	5.6948	4.3533	4.9771		1.7774	1.7808
H9	3.2486	2.4458	3.4444	1.0908	4.3533	2.8285	3.9200	1.7774		1.7869
H10	3.1765	2.4358	4.2021	1.0900	4.9771	3.9200	4.8190	1.7808	1.7869

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	S2	C4	102.880	S1	C3	H5	106.258
S1	C3	H6	111.429	S1	C3	H7	110.715
S2	S1	C3	102.880	S2	C4	H8	106.258
S2	C4	H9	111.429	S2	C4	H10	110.715
H5	C3	H6	108.965	H5	C3	H7	109.332
H6	C3	H7	110.041	H8	C4	H9	108.965
H8	C4	H10	109.332	H9	C4	H10	110.041

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

using model chemistry: B2PLYP/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	0.024
2	S	0.024
3	C	-0.609
4	C	-0.609
5	H	0.194
6	H	0.188
7	H	0.203
8	H	0.194
9	H	0.188
10	H	0.203

	x	y	z
x	6.509	-0.254	0.000
y	-0.254	10.856	0.000
z	0.000	0.000	6.923

<r²>	157.302
(<r²>)^1/2	12.542

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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