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	hartrees
Energy at 0K	-874.355745
Energy at 298.15K	-874.362124
Nuclear repulsion energy	222.004999

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3279	2984	8.68
2	A	3260	2967	9.80
3	A	3181	2895	23.49
4	A	1598	1454	0.13
5	A	1584	1442	6.45
6	A	1479	1346	2.38
7	A	1060	965	2.81
8	A	1059	964	0.22
9	A	761	692	0.77
10	A	551	502	0.45
11	A	252	230	1.17
12	A	165	150	0.05
13	A	104	94	1.69
14	B	3278	2983	14.72
15	B	3259	2966	10.89
16	B	3179	2894	35.12
17	B	1601	1457	14.40
18	B	1580	1438	8.66
19	B	1471	1338	12.55
20	B	1065	969	12.11
21	B	1050	956	0.99
22	B	754	686	1.21
23	B	283	258	0.96
24	B	173	157	0.33

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.024	-0.488
S2	0.000	-1.024	-0.488
C3	1.221	1.443	0.785
C4	-1.221	-1.443	0.785
H5	1.292	2.523	0.792
H6	0.901	1.103	1.759
H7	2.182	1.020	0.540
H8	-1.292	-2.523	0.792
H9	-0.901	-1.103	1.759
H10	-2.182	-1.020	0.540

	S1	S2	C3	C4	H5	H6	H7	H8	H9	H10
S1		2.0490	1.8128	3.0331	2.3563	2.4221	2.4120	3.9863	3.2231	3.1622
S2	2.0490		3.0331	1.8128	3.9863	3.2231	3.1622	2.3563	2.4221	2.4120
C3	1.8128	3.0331		3.7801	1.0822	1.0793	1.0786	4.6947	3.4547	4.2081
C4	3.0331	1.8128	3.7801		4.6947	3.4547	4.2081	1.0822	1.0793	1.0786
H5	2.3563	3.9863	1.0822	4.6947		1.7612	1.7647	5.6687	4.3467	4.9685
H6	2.4221	3.2231	1.0793	3.4547	1.7612		1.7703	4.3467	2.8495	3.9376
H7	2.4120	3.1622	1.0786	4.2081	1.7647	1.7703		4.9685	3.9376	4.8179
H8	3.9863	2.3563	4.6947	1.0822	5.6687	4.3467	4.9685		1.7612	1.7647
H9	3.2231	2.4221	3.4547	1.0793	4.3467	2.8495	3.9376	1.7612		1.7703
H10	3.1622	2.4120	4.2081	1.0786	4.9685	3.9376	4.8179	1.7647	1.7703

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	S2	C4	103.349	S1	C3	H5	106.200
S1	C3	H6	111.197	S1	C3	H7	110.475
S2	S1	C3	103.349	S2	C4	H8	106.200
S2	C4	H9	111.197	S2	C4	H10	110.475
H5	C3	H6	109.128	H5	C3	H7	109.506
H6	C3	H7	110.238	H8	C4	H9	109.128
H8	C4	H10	109.506	H9	C4	H10	110.238

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

using model chemistry: HF/cc-pVTZ

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	CHELPG	AIM	ESP
1	S	-0.089	-0.057	-0.031	-0.109
2	S	-0.089	0.049	-0.031	-0.116
3	C	-0.238	0.087	0.042	-0.300
4	C	-0.238	0.059	0.042	-0.261
5	H	0.106	-0.057	-0.005	0.160
6	H	0.104	0.049	-0.013	0.128
7	H	0.117	0.087	0.003	0.121
8	H	0.106	0.059	-0.005	0.150
9	H	0.104	-0.138	-0.013	0.118
10	H	0.117	-0.138	0.003	0.109

	x	y	z	Total
	0.000	0.000	2.222	2.222
CHELPG
AIM	0.000	0.000	0.776	0.776
ESP	-0.003	-0.008	2.261	2.261

	x	y	z
x	11.656	0.000	-0.220
y	0.000	7.970	0.000
z	-0.220	0.000	7.452

<r²>	155.841
(<r²>)^1/2	12.484

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

using model chemistry: HF/cc-pVTZ

States and conformations

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