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	hartrees
Energy at 0K	-874.357519
Energy at 298.15K	-874.363902
Nuclear repulsion energy	221.995849

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3279	2985	7.55
2	A	3260	2968	8.39
3	A	3182	2896	22.44
4	A	1598	1455	0.13
5	A	1584	1442	6.75
6	A	1478	1345	1.94
7	A	1060	965	2.53
8	A	1060	965	0.07
9	A	760	692	0.78
10	A	551	501	0.39
11	A	252	229	1.18
12	A	167	152	0.02
13	A	103	94	1.81
14	B	3278	2984	12.16
15	B	3259	2967	10.17
16	B	3180	2895	33.38
17	B	1601	1458	15.06
18	B	1579	1438	9.01
19	B	1470	1338	10.96
20	B	1065	969	11.85
21	B	1050	956	0.73
22	B	753	686	1.16
23	B	283	257	0.96
24	B	175	159	0.31

Atom	x (Å)	y (Å)	z (Å)
S1	-0.453	0.919	-0.489
S2	0.453	-0.919	-0.489
C3	0.453	1.835	0.787
C4	-0.453	-1.835	0.787
H5	0.039	2.834	0.791
H6	0.313	1.389	1.760
H7	1.503	1.880	0.544
H8	-0.039	-2.834	0.791
H9	-0.313	-1.389	1.760
H10	-1.503	-1.880	0.544

	S1	S2	C3	C4	H5	H6	H7	H8	H9	H10
S1		2.0489	1.8128	3.0347	2.3556	2.4214	2.4116	3.9871	3.2254	3.1629
S2	2.0489		3.0347	1.8128	3.9871	3.2254	3.1629	2.3556	2.4214	2.4116
C3	1.8128	3.0347		3.7794	1.0821	1.0792	1.0787	4.6949	3.4533	4.2051
C4	3.0347	1.8128	3.7794		4.6949	3.4533	4.2051	1.0821	1.0792	1.0787
H5	2.3556	3.9871	1.0821	4.6949		1.7614	1.7650	5.6694	4.3475	4.9663
H6	2.4214	3.2254	1.0792	3.4533	1.7614		1.7706	4.3475	2.8478	3.9321
H7	2.4116	3.1629	1.0787	4.2051	1.7650	1.7706		4.9663	3.9321	4.8138
H8	3.9871	2.3556	4.6949	1.0821	5.6694	4.3475	4.9663		1.7614	1.7650
H9	3.2254	2.4214	3.4533	1.0792	4.3475	2.8478	3.9321	1.7614		1.7706
H10	3.1629	2.4116	4.2051	1.0787	4.9663	3.9321	4.8138	1.7650	1.7706

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	S2	C4	103.432	S1	C3	H5	106.158
S1	C3	H6	111.162	S1	C3	H7	110.444
S2	S1	C3	103.432	S2	C4	H8	106.158
S2	C4	H9	111.162	S2	C4	H10	110.444
H5	C3	H6	109.162	H5	C3	H7	109.536
H6	C3	H7	110.279	H8	C4	H9	109.162
H8	C4	H10	109.536	H9	C4	H10	110.279

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

using model chemistry: HF/aug-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
1	S	-0.143
2	S	-0.143
3	C	-0.747
4	C	-0.747
5	H	0.295
6	H	0.297
7	H	0.299
8	H	0.295
9	H	0.297
10	H	0.299

	x	y	z	Total
	0.000	0.000	2.239	2.239
CHELPG
AIM
ESP

	x	y	z
x	8.559	-0.022	0.000
y	-0.022	12.356	0.000
z	0.000	0.000	8.972

<r²>	155.953
(<r²>)^1/2	12.488

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

using model chemistry: HF/aug-cc-pVTZ

States and conformations

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