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	hartrees
Energy at 0K	-872.075684
Energy at 298.15K	-872.081708
Nuclear repulsion energy	219.691724

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3158	3038	5.19
2	A	3139	3019	7.80
3	A	3061	2944	14.45
4	A	1541	1483	0.77
5	A	1533	1475	9.22
6	A	1411	1357	0.18
7	A	1009	970	9.05
8	A	1006	968	1.36
9	A	667	641	0.08
10	A	483	465	0.32
11	A	230	221	1.28
12	A	131	126	0.10
13	A	102	98	1.28
14	B	3158	3038	8.16
15	B	3138	3019	3.13
16	B	3059	2943	16.25
17	B	1546	1487	22.84
18	B	1527	1469	16.02
19	B	1404	1351	0.92
20	B	1014	976	23.78
21	B	999	961	5.15
22	B	665	640	2.26
23	B	265	255	1.18
24	B	147	141	0.49

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.033	-0.505
S2	0.000	-1.033	-0.505
C3	1.220	1.442	0.813
C4	-1.220	-1.442	0.813
H5	1.319	2.533	0.815
H6	0.864	1.112	1.792
H7	2.186	0.987	0.589
H8	-1.319	-2.533	0.815
H9	-0.864	-1.112	1.792
H10	-2.186	-0.987	0.589

	S1	S2	C3	C4	H5	H6	H7	H8	H9	H10
S1		2.0657	1.8417	3.0578	2.3941	2.4546	2.4451	4.0244	3.2590	3.1714
S2	2.0657		3.0578	1.8417	4.0244	3.2590	3.1714	2.3941	2.4546	2.4451
C3	1.8417	3.0578		3.7777	1.0952	1.0922	1.0915	4.7168	3.4386	4.1898
C4	3.0578	1.8417	3.7777		4.7168	3.4386	4.1898	1.0952	1.0922	1.0915
H5	2.3941	4.0244	1.0952	4.7168		1.7832	1.7864	5.7119	4.3599	4.9732
H6	2.4546	3.2590	1.0922	3.4386	1.7832		1.7918	4.3599	2.8167	3.8933
H7	2.4451	3.1714	1.0915	4.1898	1.7864	1.7918		4.9732	3.8933	4.7979
H8	4.0244	2.3941	4.7168	1.0952	5.7119	4.3599	4.9732		1.7832	1.7864
H9	3.2590	2.4546	3.4386	1.0922	4.3599	2.8167	3.8933	1.7832		1.7918
H10	3.1714	2.4451	4.1898	1.0915	4.9732	3.8933	4.7979	1.7864	1.7918

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	S2	C4	102.845	S1	C3	H5	106.417
S1	C3	H6	110.980	S1	C3	H7	110.304
S2	S1	C3	102.845	S2	C4	H8	106.417
S2	C4	H9	110.980	S2	C4	H10	110.304
H5	C3	H6	109.221	H5	C3	H7	109.554
H6	C3	H7	110.279	H8	C4	H9	109.221
H8	C4	H10	109.554	H9	C4	H10	110.279

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

using model chemistry: B3LYP/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	0.051
2	S	0.051
3	C	-0.729
4	C	-0.729
5	H	0.225
6	H	0.219
7	H	0.233
8	H	0.225
9	H	0.219
10	H	0.233

	x	y	z
x	10.613	0.000	-0.431
y	0.000	6.567	-0.000
z	-0.431	-0.000	6.117

<r²>	157.779
(<r²>)^1/2	12.561

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

using model chemistry: B3LYP/3-21G*

States and conformations

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