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	hartrees
Energy at 0K	-876.218812
Energy at 298.15K	-876.224911
Nuclear repulsion energy	221.509348

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3188	3044	3.47
2	A	3172	3028	8.13
3	A	3075	2936	17.43
4	A	1482	1415	0.20
5	A	1472	1405	8.19
6	A	1365	1303	1.18
7	A	985	941	5.71
8	A	979	934	1.78
9	A	713	681	0.09
10	A	513	490	0.30
11	A	231	220	1.81
12	A	148	141	0.02
13	A	97	93	1.24
14	B	3188	3044	7.73
15	B	3172	3028	3.18
16	B	3074	2935	16.34
17	B	1486	1419	19.86
18	B	1464	1398	10.87
19	B	1356	1295	3.50
20	B	985	941	19.67
21	B	975	931	3.77
22	B	711	679	2.89
23	B	259	247	1.64
24	B	165	157	0.45

Atom	x (Å)	y (Å)	z (Å)
S1	-0.452	0.923	-0.497
S2	0.452	-0.923	-0.497
C3	0.452	1.817	0.799
C4	-0.452	-1.817	0.799
H5	0.042	2.829	0.814
H6	0.300	1.360	1.778
H7	1.516	1.863	0.568
H8	-0.042	-2.829	0.814
H9	-0.300	-1.360	1.778
H10	-1.516	-1.863	0.568

	S1	S2	C3	C4	H5	H6	H7	H8	H9	H10
S1		2.0548	1.8164	3.0310	2.3663	2.4356	2.4272	3.9955	3.2264	3.1665
S2	2.0548		3.0310	1.8164	3.9955	3.2264	3.1665	2.3663	2.4356	2.4272
C3	1.8164	3.0310		3.7448	1.0922	1.0902	1.0894	4.6722	3.4084	4.1798
C4	3.0310	1.8164	3.7448		4.6722	3.4084	4.1798	1.0922	1.0902	1.0894
H5	2.3663	3.9955	1.0922	4.6722		1.7753	1.7792	5.6587	4.3121	4.9502
H6	2.4356	3.2264	1.0902	3.4084	1.7753		1.7874	4.3121	2.7858	3.8925
H7	2.4272	3.1665	1.0894	4.1798	1.7792	1.7874		4.9502	3.8925	4.8038
H8	3.9955	2.3663	4.6722	1.0922	5.6587	4.3121	4.9502		1.7753	1.7792
H9	3.2264	2.4356	3.4084	1.0902	4.3121	2.7858	3.8925	1.7753		1.7874
H10	3.1665	2.4272	4.1798	1.0894	4.9502	3.8925	4.8038	1.7792	1.7874

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	S2	C4	102.892	S1	C3	H5	106.204
S1	C3	H6	111.392	S1	C3	H7	110.797
S2	S1	C3	102.892	S2	C4	H8	106.204
S2	C4	H9	111.392	S2	C4	H10	110.797
H5	C3	H6	108.869	H5	C3	H7	109.286
H6	C3	H7	110.179	H8	C4	H9	108.869
H8	C4	H10	109.286	H9	C4	H10	110.179

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

using model chemistry: B1B95/6-31G**

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	0.021
2	S	0.021
3	C	-0.517
4	C	-0.517
5	H	0.165
6	H	0.158
7	H	0.173
8	H	0.165
9	H	0.158
10	H	0.173

	x	y	z	Total
	0.000	0.000	2.278	2.278
CHELPG
AIM
ESP

	x	y	z
x	6.592	-0.213	0.000
y	-0.213	10.975	0.000
z	0.000	0.000	7.050

<r²>	155.379
(<r²>)^1/2	12.465

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

using model chemistry: B1B95/6-31G**

States and conformations

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