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	hartrees
Energy at 0K	-876.191411
Energy at 298.15K	-876.197521
Nuclear repulsion energy	221.029394

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3199	3034	4.44
2	A	3184	3020	7.21
3	A	3091	2931	16.52
4	A	1508	1430	0.45
5	A	1497	1419	8.17
6	A	1392	1320	1.29
7	A	1001	949	7.47
8	A	996	945	1.82
9	A	719	682	0.11
10	A	517	490	0.28
11	A	233	221	1.71
12	A	145	138	0.03
13	A	101	96	1.52
14	B	3199	3034	6.88
15	B	3184	3019	2.95
16	B	3090	2930	18.32
17	B	1512	1434	21.65
18	B	1490	1413	13.06
19	B	1385	1313	2.83
20	B	1002	950	21.49
21	B	991	940	3.90
22	B	717	680	2.67
23	B	262	249	1.61
24	B	158	150	0.51

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.029	-0.493
S2	0.000	-1.029	-0.493
C3	1.216	1.444	0.794
C4	-1.216	-1.444	0.794
H5	1.304	2.534	0.789
H6	0.881	1.122	1.781
H7	2.188	1.005	0.565
H8	-1.304	-2.534	0.789
H9	-0.881	-1.122	1.781
H10	-2.188	-1.005	0.565

	S1	S2	C3	C4	H5	H6	H7	H8	H9	H10
S1		2.0576	1.8185	3.0414	2.3687	2.4411	2.4304	4.0050	3.2518	3.1690
S2	2.0576		3.0414	1.8185	4.0050	3.2518	3.1690	2.3687	2.4411	2.4304
C3	1.8185	3.0414		3.7756	1.0936	1.0914	1.0908	4.7092	3.4578	4.1994
C4	3.0414	1.8185	3.7756		4.7092	3.4578	4.1994	1.0936	1.0914	1.0908
H5	2.3687	4.0050	1.0936	4.7092		1.7773	1.7803	5.7000	4.3732	4.9768
H6	2.4411	3.2518	1.0914	3.4578	1.7773		1.7886	4.3732	2.8529	3.9269
H7	2.4304	3.1690	1.0908	4.1994	1.7803	1.7886		4.9768	3.9269	4.8150
H8	4.0050	2.3687	4.7092	1.0936	5.7000	4.3732	4.9768		1.7773	1.7803
H9	3.2518	2.4411	3.4578	1.0914	4.3732	2.8529	3.9269	1.7773		1.7886
H10	3.1690	2.4304	4.1994	1.0908	4.9768	3.9269	4.8150	1.7803	1.7886

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	S2	C4	103.204	S1	C3	H5	106.175
S1	C3	H6	111.593	S1	C3	H7	110.819
S2	S1	C3	103.204	S2	C4	H8	106.175
S2	C4	H9	111.593	S2	C4	H10	110.819
H5	C3	H6	108.861	H5	C3	H7	109.182
H6	C3	H7	110.095	H8	C4	H9	108.861
H8	C4	H10	109.182	H9	C4	H10	110.095

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

using model chemistry: mPW1PW91/6-31G*

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	0.027
2	S	0.027
3	C	-0.672
4	C	-0.672
5	H	0.214
6	H	0.208
7	H	0.222
8	H	0.214
9	H	0.208
10	H	0.222

<r²>	156.377
(<r²>)^1/2	12.505

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

using model chemistry: mPW1PW91/6-31G*

States and conformations

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