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	hartrees
Energy at 0K	-875.833262
Energy at 298.15K	-875.839402
Nuclear repulsion energy	221.101416

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3194	3037	3.77
2	A	3179	3023	7.57
3	A	3085	2934	16.63
4	A	1502	1428	0.44
5	A	1491	1418	8.13
6	A	1386	1318	1.24
7	A	999	950	7.50
8	A	993	945	1.78
9	A	719	684	0.09
10	A	518	493	0.29
11	A	234	222	1.71
12	A	156	149	0.02
13	A	103	98	1.52
14	B	3193	3037	6.93
15	B	3178	3023	2.84
16	B	3083	2932	17.90
17	B	1506	1432	21.85
18	B	1485	1412	12.87
19	B	1379	1311	2.67
20	B	1000	951	21.20
21	B	989	940	4.02
22	B	717	682	2.79
23	B	262	249	1.63
24	B	165	157	0.48

Atom	x (Å)	y (Å)	z (Å)
S1	-0.454	0.923	-0.494
S2	0.454	-0.923	-0.494
C3	0.454	1.830	0.794
C4	-0.454	-1.830	0.794
H5	0.051	2.848	0.792
H6	0.296	1.390	1.782
H7	1.521	1.865	0.565
H8	-0.051	-2.848	0.792
H9	-0.296	-1.390	1.782
H10	-1.521	-1.865	0.565

	S1	S2	C3	C4	H5	H6	H7	H8	H9	H10
S1		2.0562	1.8184	3.0392	2.3699	2.4417	2.4307	4.0043	3.2487	3.1675
S2	2.0562		3.0392	1.8184	4.0043	3.2487	3.1675	2.3699	2.4417	2.4307
C3	1.8184	3.0392		3.7707	1.0947	1.0927	1.0920	4.7051	3.4505	4.1958
C4	3.0392	1.8184	3.7707		4.7051	3.4505	4.1958	1.0947	1.0927	1.0920
H5	2.3699	4.0043	1.0947	4.7051		1.7792	1.7825	5.6969	4.3659	4.9736
H6	2.4417	3.2487	1.0927	3.4505	1.7792		1.7905	4.3659	2.8425	3.9216
H7	2.4307	3.1675	1.0920	4.1958	1.7825	1.7905		4.9736	3.9216	4.8132
H8	4.0043	2.3699	4.7051	1.0947	5.6969	4.3659	4.9736		1.7792	1.7825
H9	3.2487	2.4417	3.4505	1.0927	4.3659	2.8425	3.9216	1.7792		1.7905
H10	3.1675	2.4307	4.1958	1.0920	4.9736	3.9216	4.8132	1.7825	1.7905

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	S2	C4	103.162	S1	C3	H5	106.214
S1	C3	H6	111.580	S1	C3	H7	110.786
S2	S1	C3	103.162	S2	C4	H8	106.214
S2	C4	H9	111.580	S2	C4	H10	110.786
H5	C3	H6	108.854	H5	C3	H7	109.203
H6	C3	H7	110.089	H8	C4	H9	108.854
H8	C4	H10	109.203	H9	C4	H10	110.089

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

using model chemistry: HSEh1PBE/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	0.028
2	S	0.028
3	C	-0.668
4	C	-0.668
5	H	0.213
6	H	0.207
7	H	0.221
8	H	0.213
9	H	0.207
10	H	0.221

	x	y	z	Total
	0.000	0.000	2.314	2.314
CHELPG
AIM
ESP

	x	y	z
x	6.542	-0.233	0.000
y	-0.233	10.940	0.000
z	0.000	0.000	6.963

<r²>	156.276
(<r²>)^1/2	12.501

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

using model chemistry: HSEh1PBE/6-31G*

States and conformations

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