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	hartrees
Energy at 0K	-876.246171
Energy at 298.15K	-876.252257
Nuclear repulsion energy	220.504365

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3182	3050	4.32
2	A	3164	3032	5.45
3	A	3064	2936	15.96
4	A	1441	1381	0.38
5	A	1430	1370	6.70
6	A	1315	1260	0.38
7	A	957	917	2.65
8	A	954	914	0.47
9	A	709	680	0.04
10	A	514	492	0.48
11	A	230	220	0.96
12	A	152	146	0.10
13	A	99	95	1.51
14	B	3182	3049	5.67
15	B	3164	3032	4.81
16	B	3062	2934	22.45
17	B	1445	1385	17.00
18	B	1424	1365	10.95
19	B	1307	1252	4.34
20	B	958	918	12.54
21	B	947	908	1.66
22	B	708	678	3.22
23	B	259	248	1.02
24	B	154	147	0.38

Atom	x (Å)	y (Å)	z (Å)
S1	-0.458	0.927	-0.493
S2	0.458	-0.927	-0.493
C3	0.458	1.834	0.794
C4	-0.458	-1.834	0.794
H5	0.054	2.854	0.788
H6	0.297	1.391	1.782
H7	1.525	1.863	0.553
H8	-0.054	-2.854	0.788
H9	-0.297	-1.391	1.782
H10	-1.525	-1.863	0.553

	S1	S2	C3	C4	H5	H6	H7	H8	H9	H10
S1		2.0676	1.8212	3.0455	2.3702	2.4414	2.4300	4.0125	3.2518	3.1649
S2	2.0676		3.0455	1.8212	4.0125	3.2518	3.1649	2.3702	2.4414	2.4300
C3	1.8212	3.0455		3.7802	1.0976	1.0947	1.0943	4.7161	3.4567	4.2021
C4	3.0455	1.8212	3.7802		4.7161	3.4567	4.2021	1.0976	1.0947	1.0943
H5	2.3702	4.0125	1.0976	4.7161		1.7856	1.7892	5.7099	4.3749	4.9804
H6	2.4414	3.2518	1.0947	3.4567	1.7856		1.8000	4.3749	2.8455	3.9270
H7	2.4300	3.1649	1.0943	4.2021	1.7892	1.8000		4.9804	3.9270	4.8155
H8	4.0125	2.3702	4.7161	1.0976	5.7099	4.3749	4.9804		1.7856	1.7892
H9	3.2518	2.4414	3.4567	1.0947	4.3749	2.8455	3.9270	1.7856		1.8000
H10	3.1649	2.4300	4.2021	1.0943	4.9804	3.9270	4.8155	1.7892	1.8000

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	S2	C4	102.917	S1	C3	H5	105.915
S1	C3	H6	111.253	S1	C3	H7	110.426
S2	S1	C3	102.917	S2	C4	H8	105.915
S2	C4	H9	111.253	S2	C4	H10	110.426
H5	C3	H6	109.064	H5	C3	H7	109.425
H6	C3	H7	110.628	H8	C4	H9	109.064
H8	C4	H10	109.425	H9	C4	H10	110.628

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

using model chemistry: mPW1PW91/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	0.047
2	S	0.047
3	C	0.220
4	C	0.220
5	H	-0.106
6	H	-0.101
7	H	-0.061
8	H	-0.106
9	H	-0.101
10	H	-0.061

	x	y	z	Total
	0.000	0.000	2.127	2.127
CHELPG
AIM
ESP

	x	y	z
x	8.926	0.025	0.000
y	0.025	13.149	0.000
z	0.000	0.000	9.411

<r²>	157.003
(<r²>)^1/2	12.530

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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