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	hartrees
Energy at 0K	-876.322956
Energy at 298.15K	-876.329019
HF Energy	-876.322956
Nuclear repulsion energy	220.657197

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3140	3041	7.28
2	A	3122	3023	8.12
3	A	3038	2942	16.12
4	A	1487	1439	0.40
5	A	1473	1426	5.19
6	A	1343	1301	1.51
7	A	968	938	2.45
8	A	963	932	0.72
9	A	681	659	0.01
10	A	505	489	0.61
11	A	224	217	0.93
12	A	153	148	0.13
13	A	106	103	1.36
14	B	3140	3040	9.23
15	B	3122	3023	6.86
16	B	3037	2940	26.08
17	B	1489	1442	14.31
18	B	1468	1422	9.18
19	B	1336	1294	9.13
20	B	968	937	12.03
21	B	958	927	1.55
22	B	680	658	2.88
23	B	252	244	0.91
24	B	153	148	0.35

Atom	x (Å)	y (Å)	z (Å)
S1	-0.471	0.913	-0.471
S2	0.471	-0.913	-0.471
C3	0.471	1.876	0.759
C4	-0.471	-1.876	0.759
H5	0.049	2.884	0.738
H6	0.354	1.460	1.758
H7	1.523	1.916	0.484
H8	-0.049	-2.884	0.738
H9	-0.354	-1.460	1.758
H10	-1.523	-1.916	0.484

	S1	S2	C3	C4	H5	H6	H7	H8	H9	H10
S1		2.0548	1.8234	3.0485	2.3695	2.4383	2.4275	4.0069	3.2575	3.1663
S2	2.0548		3.0485	1.8234	4.0069	3.2575	3.1663	2.3695	2.4383	2.4275
C3	1.8234	3.0485		3.8691	1.0919	1.0891	1.0886	4.7884	3.5789	4.2937
C4	3.0485	1.8234	3.8691		4.7884	3.5789	4.2937	1.0919	1.0891	1.0886
H5	2.3695	4.0069	1.0919	4.7884		1.7775	1.7812	5.7680	4.4795	5.0573
H6	2.4383	3.2575	1.0891	3.5789	1.7775		1.7887	4.4795	3.0039	4.0674
H7	2.4275	3.1663	1.0886	4.2937	1.7812	1.7887		5.0573	4.0674	4.8959
H8	4.0069	2.3695	4.7884	1.0919	5.7680	4.4795	5.0573		1.7775	1.7812
H9	3.2575	2.4383	3.5789	1.0891	4.4795	3.0039	4.0674	1.7775		1.7887
H10	3.1663	2.4275	4.2937	1.0886	5.0573	4.0674	4.8959	1.7812	1.7887

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	S2	C4	103.478	S1	C3	H5	106.004
S1	C3	H6	111.169	S1	C3	H7	110.391
S2	S1	C3	103.478	S2	C4	H8	106.004
S2	C4	H9	111.169	S2	C4	H10	110.391
H5	C3	H6	109.174	H5	C3	H7	109.552
H6	C3	H7	110.439	H8	C4	H9	109.174
H8	C4	H10	109.552	H9	C4	H10	110.439

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

using model chemistry: TPSSh/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	-0.082
2	S	-0.082
3	C	-0.202
4	C	-0.202
5	H	0.086
6	H	0.093
7	H	0.105
8	H	0.086
9	H	0.093
10	H	0.105

	x	y	z	Total
	0.000	0.000	2.050	2.050
CHELPG
AIM
ESP

	x	y	z
x	7.799	0.030	0.000
y	0.030	12.603	0.000
z	0.000	0.000	8.361

<r²>	157.291
(<r²>)^1/2	12.542

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

using model chemistry: TPSSh/cc-pVTZ

States and conformations

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