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	hartrees
Energy at 0K	-874.247674
Energy at 298.15K	-874.254063
HF Energy	-874.247674
Nuclear repulsion energy	221.749700

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3333	2994	8.03
2	A	3315	2979	10.17
3	A	3232	2904	26.46
4	A	1625	1460	0.40
5	A	1615	1451	6.25
6	A	1518	1364	5.02
7	A	1087	977	6.50
8	A	1085	975	0.34
9	A	774	696	1.40
10	A	557	501	0.29
11	A	254	229	1.70
12	A	169	152	0.01
13	A	103	92	1.73
14	B	3332	2994	14.28
15	B	3314	2978	8.76
16	B	3230	2902	31.39
17	B	1628	1463	16.23
18	B	1609	1446	9.11
19	B	1510	1357	11.89
20	B	1091	980	15.85
21	B	1076	967	1.38
22	B	767	689	1.37
23	B	285	256	1.36
24	B	178	160	0.43

Atom	x (Å)	y (Å)	z (Å)
S1	-0.455	0.920	-0.492
S2	0.455	-0.920	-0.492
C3	0.455	1.828	0.791
C4	-0.455	-1.828	0.791
H5	0.049	2.833	0.800
H6	0.312	1.383	1.766
H7	1.508	1.870	0.555
H8	-0.049	-2.833	0.800
H9	-0.312	-1.383	1.766
H10	-1.508	-1.870	0.555

	S1	S2	C3	C4	H5	H6	H7	H8	H9	H10
S1		2.0527	1.8155	3.0329	2.3622	2.4283	2.4188	3.9896	3.2279	3.1609
S2	2.0527		3.0329	1.8155	3.9896	3.2279	3.1609	2.3622	2.4283	2.4188
C3	1.8155	3.0329		3.7675	1.0834	1.0812	1.0805	4.6879	3.4418	4.1932
C4	3.0329	1.8155	3.7675		4.6879	3.4418	4.1932	1.0834	1.0812	1.0805
H5	2.3622	3.9896	1.0834	4.6879		1.7619	1.7652	5.6662	4.3395	4.9597
H6	2.4283	3.2279	1.0812	3.4418	1.7619		1.7703	4.3395	2.8346	3.9186
H7	2.4188	3.1609	1.0805	4.1932	1.7652	1.7703		4.9597	3.9186	4.8047
H8	3.9896	2.3622	4.6879	1.0834	5.6662	4.3395	4.9597		1.7619	1.7652
H9	3.2279	2.4283	3.4418	1.0812	4.3395	2.8346	3.9186	1.7619		1.7703
H10	3.1609	2.4188	4.1932	1.0805	4.9597	3.9186	4.8047	1.7652	1.7703

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	S2	C4	103.099	S1	C3	H5	106.393
S1	C3	H6	111.391	S1	C3	H7	110.710
S2	S1	C3	103.099	S2	C4	H8	106.393
S2	C4	H9	111.391	S2	C4	H10	110.710
H5	C3	H6	108.970	H5	C3	H7	109.328
H6	C3	H7	109.956	H8	C4	H9	108.970
H8	C4	H10	109.328	H9	C4	H10	109.956

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

using model chemistry: HF/6-31G*

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	0.028
2	S	0.028
3	C	-0.635
4	C	-0.635
5	H	0.202
6	H	0.195
7	H	0.210
8	H	0.202
9	H	0.195
10	H	0.210

	x	y	z	Total
	0.000	0.000	2.379	2.379
CHELPG	0.000	0.000	2.268	2.268
AIM
ESP	-0.002	-0.006	2.402	2.402

	x	y	z
x	6.368	-0.230	0.001
y	-0.230	10.465	-0.000
z	0.001	-0.000	6.768

<r²>	156.120
(<r²>)^1/2	12.495

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

using model chemistry: HF/6-31G*

States and conformations

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