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	hartrees
Energy at 0K	-876.263300
Energy at 298.15K	-876.269380
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3186	3052	3.48
2	A	3168	3035	5.89
3	A	3068	2939	16.99
4	A	1436	1375	0.53
5	A	1429	1369	6.43
6	A	1313	1257	0.42
7	A	957	917	2.80
8	A	949	909	0.06
9	A	711	681	0.04
10	A	515	493	0.48
11	A	229	219	1.01
12	A	152	146	0.11
13	A	99	95	1.29
14	B	3186	3052	6.40
15	B	3168	3035	4.89
16	B	3067	2938	20.95
17	B	1440	1380	15.96
18	B	1418	1359	10.33
19	B	1299	1245	4.25
20	B	954	914	12.44
21	B	942	903	1.58
22	B	710	680	3.22
23	B	259	248	1.04
24	B	152	146	0.34

Atom	x (Å)	y (Å)	z (Å)
S1	-0.455	0.925	-0.498
S2	0.455	-0.925	-0.498
C3	0.455	1.809	0.802
C4	-0.455	-1.809	0.802
H5	0.052	2.828	0.817
H6	0.293	1.347	1.779
H7	1.521	1.842	0.565
H8	-0.052	-2.828	0.817
H9	-0.293	-1.347	1.779
H10	-1.521	-1.842	0.565

	S1	S2	C3	C4	H5	H6	H7	H8	H9	H10
S1		2.0622	1.8168	3.0274	2.3679	2.4344	2.4249	3.9970	3.2214	3.1508
S2	2.0622		3.0274	1.8168	3.9970	3.2214	3.1508	2.3679	2.4344	2.4249
C3	1.8168	3.0274		3.7306	1.0959	1.0933	1.0926	4.6644	3.3875	4.1588
C4	3.0274	1.8168	3.7306		4.6644	3.3875	4.1588	1.0959	1.0933	1.0926
H5	2.3679	3.9970	1.0959	4.6644		1.7824	1.7868	5.6565	4.2983	4.9347
H6	2.4344	3.2214	1.0933	3.3875	1.7824		1.7970	4.2983	2.7571	3.8651
H7	2.4249	3.1508	1.0926	4.1588	1.7868	1.7970		4.9347	3.8651	4.7789
H8	3.9970	2.3679	4.6644	1.0959	5.6565	4.2983	4.9347		1.7824	1.7868
H9	3.2214	2.4344	3.3875	1.0933	4.2983	2.7571	3.8651	1.7824		1.7970
H10	3.1508	2.4249	4.1588	1.0926	4.9347	3.8651	4.7789	1.7868	1.7970

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	S2	C4	102.420	S1	C3	H5	106.115
S1	C3	H6	111.099	S1	C3	H7	110.427
S2	S1	C3	102.420	S2	C4	H8	106.115
S2	C4	H9	111.099	S2	C4	H10	110.427
H5	C3	H6	109.020	H5	C3	H7	109.469
H6	C3	H7	110.592	H8	C4	H9	109.020
H8	C4	H10	109.469	H9	C4	H10	110.592

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

using model chemistry: B1B95/aug-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	0.042
2	S	0.042
3	C	0.444
4	C	0.444
5	H	-0.175
6	H	-0.181
7	H	-0.130
8	H	-0.175
9	H	-0.181
10	H	-0.130

	x	y	z	Total
	0.000	0.000	2.099	2.099
CHELPG
AIM
ESP

	x	y	z
x	8.892	0.023	0.000
y	0.023	13.051	0.000
z	0.000	0.000	9.420

<r²>	155.431
(<r²>)^1/2	12.467

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

using model chemistry: B1B95/aug-cc-pVDZ

States and conformations

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