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	hartrees
Energy at 0K	-876.121136
Energy at 298.15K	-876.127172
Nuclear repulsion energy	219.748926

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3170	3059	4.01
2	A	3154	3044	5.53
3	A	3050	2943	15.54
4	A	1443	1392	0.32
5	A	1430	1380	6.90
6	A	1315	1269	1.34
7	A	955	922	5.06
8	A	951	918	0.66
9	A	698	674	0.05
10	A	503	486	0.49
11	A	229	221	1.18
12	A	142	137	0.19
13	A	100	97	1.31
14	B	3170	3059	5.27
15	B	3154	3043	2.47
16	B	3048	2942	22.78
17	B	1447	1396	18.55
18	B	1425	1375	11.74
19	B	1307	1262	7.11
20	B	956	923	16.03
21	B	946	913	3.11
22	B	698	673	4.28
23	B	259	250	1.41
24	B	151	146	0.44

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.037	-0.490
S2	0.000	-1.037	-0.490
C3	1.235	1.452	0.788
C4	-1.235	-1.452	0.788
H5	1.320	2.550	0.773
H6	0.905	1.131	1.786
H7	2.209	1.008	0.544
H8	-1.320	-2.550	0.773
H9	-0.905	-1.131	1.786
H10	-2.209	-1.008	0.544

	S1	S2	C3	C4	H5	H6	H7	H8	H9	H10
S1		2.0741	1.8246	3.0583	2.3723	2.4508	2.4396	4.0257	3.2710	3.1830
S2	2.0741		3.0583	1.8246	4.0257	3.2710	3.1830	2.3723	2.4508	2.4396
C3	1.8246	3.0583		3.8123	1.1015	1.0990	1.0985	4.7484	3.4999	4.2394
C4	3.0583	1.8246	3.8123		4.7484	3.4999	4.2394	1.1015	1.0990	1.0985
H5	2.3723	4.0257	1.1015	4.7484		1.7919	1.7951	5.7434	4.4195	5.0169
H6	2.4508	3.2710	1.0990	3.4999	1.7919		1.8051	4.4195	2.8977	3.9770
H7	2.4396	3.1830	1.0985	4.2394	1.7951	1.8051		5.0169	3.9770	4.8566
H8	4.0257	2.3723	4.7484	1.1015	5.7434	4.4195	5.0169		1.7919	1.7951
H9	3.2710	2.4508	3.4999	1.0990	4.4195	2.8977	3.9770	1.7919		1.8051
H10	3.1830	2.4396	4.2394	1.0985	5.0169	3.9770	4.8566	1.7951	1.8051

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	S2	C4	103.147	S1	C3	H5	105.665
S1	C3	H6	111.492	S1	C3	H7	110.679
S2	S1	C3	103.147	S2	C4	H8	105.665
S2	C4	H9	111.492	S2	C4	H10	110.679
H5	C3	H6	109.040	H5	C3	H7	109.366
H6	C3	H7	110.461	H8	C4	H9	109.040
H8	C4	H10	109.366	H9	C4	H10	110.461

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

using model chemistry: B3PW91/cc-pVDZ

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	-0.074
2	S	-0.074
3	C	-0.182
4	C	-0.182
5	H	0.084
6	H	0.081
7	H	0.090
8	H	0.084
9	H	0.081
10	H	0.090

<r²>	157.956
(<r²>)^1/2	12.568

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

using model chemistry: B3PW91/cc-pVDZ

States and conformations

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