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	hartrees
Energy at 0K	-869.313627
Energy at 298.15K	-869.319518
Nuclear repulsion energy	213.718796

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3132	3080	0.62
2	A	3104	3053	5.79
3	A	3007	2958	10.31
4	A	1465	1441	14.73
5	A	1463	1439	4.13
6	A	1341	1319	0.93
7	A	963	947	1.42
8	A	962	946	9.86
9	A	659	649	0.56
10	A	439	432	0.04
11	A	194	191	1.65
12	A	161	158	0.00
13	A	93	91	1.27
14	B	3133	3082	2.45
15	B	3108	3057	0.08
16	B	3009	2959	1.62
17	B	1471	1447	35.07
18	B	1452	1428	25.76
19	B	1330	1308	0.26
20	B	970	954	27.64
21	B	959	944	10.51
22	B	660	649	2.52
23	B	233	229	2.95
24	B	154	151	0.62

Atom	x (Å)	y (Å)	z (Å)
S1	-0.484	1.010	-0.546
S2	0.484	-1.010	-0.546
C3	0.484	1.732	0.882
C4	-0.484	-1.732	0.882
H5	0.104	2.757	1.026
H6	0.305	1.140	1.793
H7	1.552	1.752	0.626
H8	-0.104	-2.757	1.026
H9	-0.305	-1.140	1.793
H10	-1.552	-1.752	0.626

	S1	S2	C3	C4	H5	H6	H7	H8	H9	H10
S1		2.2394	1.8710	3.0918	2.4230	2.4718	2.4643	4.0995	3.1813	3.1845
S2	2.2394		3.0918	1.8710	4.0995	3.1813	3.1845	2.4230	2.4718	2.4643
C3	1.8710	3.0918		3.5974	1.1027	1.1009	1.0986	4.5303	3.1143	4.0437
C4	3.0918	1.8710	3.5974		4.5303	3.1143	4.0437	1.1027	1.1009	1.0986
H5	2.4230	4.0995	1.1027	4.5303		1.8018	1.8080	5.5187	3.9927	4.8203
H6	2.4718	3.1813	1.1009	3.1143	1.8018		1.8141	3.9927	2.3593	3.6290
H7	2.4643	3.1845	1.0986	4.0437	1.8080	1.8141		4.8203	3.6290	4.6812
H8	4.0995	2.4230	4.5303	1.1027	5.5187	3.9927	4.8203		1.8018	1.8080
H9	3.1813	2.4718	3.1143	1.1009	3.9927	2.3593	3.6290	1.8018		1.8141
H10	3.1845	2.4643	4.0437	1.0986	4.8203	3.6290	4.6812	1.8080	1.8141

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	S2	C4	97.152	S1	C3	H5	106.242
S1	C3	H6	109.823	S1	C3	H7	109.391
S2	S1	C3	97.152	S2	C4	H8	106.242
S2	C4	H9	109.823	S2	C4	H10	109.391
H5	C3	H6	109.704	H5	C3	H7	110.435
H6	C3	H7	111.127	H8	C4	H9	109.704
H8	C4	H10	110.435	H9	C4	H10	111.127

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

using model chemistry: LSDA/3-21G

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	0.093
2	S	0.093
3	C	-0.885
4	C	-0.885
5	H	0.265
6	H	0.253
7	H	0.274
8	H	0.265
9	H	0.253
10	H	0.274

	x	y	z	Total
	0.000	0.000	2.669	2.669
CHELPG
AIM
ESP

	x	y	z
x	6.086	-0.617	0.000
y	-0.617	11.096	0.000
z	0.000	0.000	6.792

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/3-21G

States and conformations

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