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	hartrees
Energy at 0K	-875.780688
Energy at 298.15K	-875.786699
Nuclear repulsion energy	218.904266

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3082	3050	6.02
2	A	3066	3034	9.67
3	A	2980	2949	21.25
4	A	1439	1424	0.47
5	A	1432	1417	8.70
6	A	1327	1313	1.26
7	A	960	950	9.69
8	A	951	942	2.04
9	A	668	661	0.02
10	A	465	460	0.44
11	A	224	222	1.63
12	A	160	158	0.02
13	A	103	102	1.30
14	B	3081	3049	11.12
15	B	3066	3034	6.29
16	B	2978	2947	25.26
17	B	1444	1429	25.35
18	B	1425	1410	13.50
19	B	1320	1306	2.19
20	B	958	948	23.58
21	B	951	941	6.72
22	B	669	662	4.57
23	B	249	247	1.85
24	B	170	168	0.50

Atom	x (Å)	y (Å)	z (Å)
S1	-0.462	0.936	-0.496
S2	0.462	-0.936	-0.496
C3	0.462	1.844	0.799
C4	-0.462	-1.844	0.799
H5	0.059	2.868	0.798
H6	0.309	1.402	1.792
H7	1.533	1.879	0.560
H8	-0.059	-2.868	0.798
H9	-0.309	-1.402	1.792
H10	-1.533	-1.879	0.560

	S1	S2	C3	C4	H5	H6	H7	H8	H9	H10
S1		2.0885	1.8323	3.0675	2.3836	2.4595	2.4467	4.0390	3.2758	3.1917
S2	2.0885		3.0675	1.8323	4.0390	3.2758	3.1917	2.3836	2.4595	2.4467
C3	1.8323	3.0675		3.8028	1.1005	1.0979	1.0972	4.7414	3.4818	4.2307
C4	3.0675	1.8323	3.8028		4.7414	3.4818	4.2307	1.1005	1.0979	1.0972
H5	2.3836	4.0390	1.1005	4.7414		1.7883	1.7910	5.7378	4.4002	5.0125
H6	2.4595	3.2758	1.0979	3.4818	1.7883		1.8007	4.4002	2.8721	3.9590
H7	2.4467	3.1917	1.0972	4.2307	1.7910	1.8007		5.0125	3.9590	4.8494
H8	4.0390	2.3836	4.7414	1.1005	5.7378	4.4002	5.0125		1.7883	1.7910
H9	3.2758	2.4595	3.4818	1.0979	4.4002	2.8721	3.9590	1.7883		1.8007
H10	3.1917	2.4467	4.2307	1.0972	5.0125	3.9590	4.8494	1.7910	1.8007

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	S2	C4	102.756	S1	C3	H5	106.018
S1	C3	H6	111.675	S1	C3	H7	110.759
S2	S1	C3	102.756	S2	C4	H8	106.018
S2	C4	H9	111.675	S2	C4	H10	110.759
H5	C3	H6	108.869	H5	C3	H7	109.161
H6	C3	H7	110.230	H8	C4	H9	108.869
H8	C4	H10	109.161	H9	C4	H10	110.230

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

using model chemistry: PBEPBE/6-311G*

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	0.041
2	S	0.041
3	C	-0.802
4	C	-0.802
5	H	0.251
6	H	0.248
7	H	0.262
8	H	0.251
9	H	0.248
10	H	0.262

	x	y	z	Total
	0.000	0.000	2.249	2.249
CHELPG
AIM
ESP

	x	y	z
x	7.460	-0.306	0.000
y	-0.306	12.183	0.000
z	0.000	0.000	7.894

<r²>	159.397
(<r²>)^1/2	12.625

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

using model chemistry: PBEPBE/6-311G*

States and conformations

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