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	hartrees
Energy at 0K	-875.816167
Energy at 298.15K	-875.822171
HF Energy	-875.816167
Nuclear repulsion energy	220.758345

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3078	3041	5.03
2	A	3061	3024	7.21
3	A	2975	2939	14.17
4	A	1421	1404	0.37
5	A	1408	1391	6.10
6	A	1287	1271	0.26
7	A	934	923	3.27
8	A	926	915	0.67
9	A	668	660	0.14
10	A	500	494	0.63
11	A	226	223	0.91
12	A	156	155	0.18
13	A	110	108	1.19
14	B	3078	3041	6.80
15	B	3061	3024	4.41
16	B	2973	2937	23.59
17	B	1424	1407	17.00
18	B	1402	1385	11.30
19	B	1280	1265	4.11
20	B	931	920	11.85
21	B	922	910	2.10
22	B	668	660	6.08
23	B	254	251	0.85
24	B	154	152	0.37

Atom	x (Å)	y (Å)	z (Å)
S1	-0.461	0.916	-0.479
S2	0.461	-0.916	-0.479
C3	0.461	1.868	0.772
C4	-0.461	-1.868	0.772
H5	0.039	2.882	0.756
H6	0.329	1.442	1.773
H7	1.524	1.912	0.513
H8	-0.039	-2.882	0.756
H9	-0.329	-1.442	1.773
H10	-1.524	-1.912	0.513

	S1	S2	C3	C4	H5	H6	H7	H8	H9	H10
S1		2.0508	1.8222	3.0517	2.3750	2.4440	2.4330	4.0159	3.2633	3.1803
S2	2.0508		3.0517	1.8222	4.0159	3.2633	3.1803	2.3750	2.4440	2.4330
C3	1.8222	3.0517		3.8471	1.0988	1.0959	1.0954	4.7757	3.5465	4.2771
C4	3.0517	1.8222	3.8471		4.7757	3.5465	4.2771	1.0988	1.0959	1.0954
H5	2.3750	4.0159	1.0988	4.7757		1.7867	1.7905	5.7643	4.4569	5.0483
H6	2.4440	3.2633	1.0959	3.5465	1.7867		1.7991	4.4569	2.9576	4.0336
H7	2.4330	3.1803	1.0954	4.2771	1.7905	1.7991		5.0483	4.0336	4.8908
H8	4.0159	2.3750	4.7757	1.0988	5.7643	4.4569	5.0483		1.7867	1.7905
H9	3.2633	2.4440	3.5465	1.0959	4.4569	2.9576	4.0336	1.7867		1.7991
H10	3.1803	2.4330	4.2771	1.0954	5.0483	4.0336	4.8908	1.7905	1.7991

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	S2	C4	103.830	S1	C3	H5	106.133
S1	C3	H6	111.311	S1	C3	H7	110.519
S2	S1	C3	103.830	S2	C4	H8	106.133
S2	C4	H9	111.311	S2	C4	H10	110.519
H5	C3	H6	109.002	H5	C3	H7	109.385
H6	C3	H7	110.377	H8	C4	H9	109.002
H8	C4	H10	109.385	H9	C4	H10	110.377

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

using model chemistry: PBEPBE/Def2TZVPP

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	-0.087
2	S	-0.087
3	C	-0.257
4	C	-0.257
5	H	0.112
6	H	0.111
7	H	0.122
8	H	0.112
9	H	0.111
10	H	0.122

	x	y	z	Total
	0.000	0.000	1.948	1.948
CHELPG
AIM
ESP

	x	y	z
x	8.062	0.084	0.000
y	0.084	13.134	0.000
z	0.000	0.000	8.688

<r²>	157.576
(<r²>)^1/2	12.553

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

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

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