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	hartrees
Energy at 0K	-876.320861
Energy at 298.15K	-876.326963
Nuclear repulsion energy	220.676199

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3136	3027	6.12
2	A	3118	3010	7.67
3	A	3039	2934	15.51
4	A	1478	1427	0.32
5	A	1464	1413	5.95
6	A	1346	1300	0.75
7	A	972	938	3.05
8	A	965	932	0.63
9	A	679	656	0.01
10	A	497	479	0.52
11	A	232	224	0.86
12	A	159	153	0.16
13	A	108	104	1.26
14	B	3135	3027	8.55
15	B	3118	3010	5.78
16	B	3038	2933	25.42
17	B	1481	1429	15.94
18	B	1459	1409	9.95
19	B	1339	1293	6.26
20	B	971	937	12.35
21	B	960	927	1.82
22	B	677	654	3.25
23	B	261	252	0.76
24	B	158	152	0.33

Atom	x (Å)	y (Å)	z (Å)
S1	-0.453	0.921	-0.489
S2	0.453	-0.921	-0.489
C3	0.453	1.859	0.788
C4	-0.453	-1.859	0.788
H5	0.043	2.869	0.764
H6	0.296	1.434	1.777
H7	1.514	1.893	0.554
H8	-0.043	-2.869	0.764
H9	-0.296	-1.434	1.777
H10	-1.514	-1.893	0.554

	S1	S2	C3	C4	H5	H6	H7	H8	H9	H10
S1		2.0522	1.8249	3.0588	2.3687	2.4408	2.4295	4.0125	3.2718	3.1834
S2	2.0522		3.0588	1.8249	4.0125	3.2718	3.1834	2.3687	2.4408	2.4295
C3	1.8249	3.0588		3.8264	1.0905	1.0875	1.0870	4.7538	3.5190	4.2429
C4	3.0588	1.8249	3.8264		4.7538	3.5190	4.2429	1.0905	1.0875	1.0870
H5	2.3687	4.0125	1.0905	4.7538		1.7743	1.7776	5.7386	4.4339	5.0147
H6	2.4408	3.2718	1.0875	3.5190	1.7743		1.7855	4.4339	2.9292	3.9804
H7	2.4295	3.1834	1.0870	4.2429	1.7776	1.7855		5.0147	3.9804	4.8484
H8	4.0125	2.3687	4.7538	1.0905	5.7386	4.4339	5.0147		1.7743	1.7776
H9	3.2718	2.4408	3.5190	1.0875	4.4339	2.9292	3.9804	1.7743		1.7855
H10	3.1834	2.4295	4.2429	1.0870	5.0147	3.9804	4.8484	1.7776	1.7855

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	S2	C4	104.020	S1	C3	H5	105.912
S1	C3	H6	111.345	S1	C3	H7	110.516
S2	S1	C3	104.020	S2	C4	H8	105.912
S2	C4	H9	111.345	S2	C4	H10	110.516
H5	C3	H6	109.106	H5	C3	H7	109.443
H6	C3	H7	110.400	H8	C4	H9	109.106
H8	C4	H10	109.443	H9	C4	H10	110.400

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

using model chemistry: B3LYP/cc-pV(T+d)Z

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	-0.062
2	S	-0.062
3	C	-0.271
4	C	-0.271
5	H	0.105
6	H	0.109
7	H	0.119
8	H	0.105
9	H	0.109
10	H	0.119

	x	y	z	Total
	0.000	0.000	1.989	1.989
CHELPG
AIM
ESP

	x	y	z
x	7.802	0.021	0.000
y	0.021	12.649	0.000
z	0.000	0.000	8.374

<r²>	157.827
(<r²>)^1/2	12.563

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

using model chemistry: B3LYP/cc-pV(T+d)Z

States and conformations

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