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	hartrees
Energy at 0K	-874.357733
Energy at 298.15K	-874.364097
HF Energy	-874.357733
Nuclear repulsion energy	222.005847

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3279	2966	7.51
2	A	3260	2949	8.43
3	A	3182	2878	22.45
4	A	1597	1445	0.13
5	A	1584	1433	6.75
6	A	1477	1336	1.92
7	A	1060	959	2.61
8	A	1060	959	0.02
9	A	760	688	0.78
10	A	551	498	0.39
11	A	252	228	1.18
12	A	167	151	0.02
13	A	103	93	1.81
14	B	3278	2965	12.21
15	B	3259	2948	10.14
16	B	3180	2876	33.34
17	B	1601	1448	15.04
18	B	1579	1428	9.02
19	B	1469	1329	10.99
20	B	1065	963	11.86
21	B	1050	950	0.73
22	B	753	681	1.16
23	B	283	256	0.96
24	B	175	159	0.31

Atom	x (Å)	y (Å)	z (Å)
S1	-0.453	0.919	-0.489
S2	0.453	-0.919	-0.489
C3	0.453	1.835	0.787
C4	-0.453	-1.835	0.787
H5	0.039	2.834	0.791
H6	0.312	1.389	1.760
H7	1.503	1.880	0.545
H8	-0.039	-2.834	0.791
H9	-0.312	-1.389	1.760
H10	-1.503	-1.880	0.545

	S1	S2	C3	C4	H5	H6	H7	H8	H9	H10
S1		2.0486	1.8128	3.0347	2.3556	2.4214	2.4116	3.9870	3.2254	3.1629
S2	2.0486		3.0347	1.8128	3.9870	3.2254	3.1629	2.3556	2.4214	2.4116
C3	1.8128	3.0347		3.7792	1.0821	1.0792	1.0787	4.6948	3.4531	4.2048
C4	3.0347	1.8128	3.7792		4.6948	3.4531	4.2048	1.0821	1.0792	1.0787
H5	2.3556	3.9870	1.0821	4.6948		1.7614	1.7650	5.6693	4.3474	4.9661
H6	2.4214	3.2254	1.0792	3.4531	1.7614		1.7706	4.3474	2.8476	3.9318
H7	2.4116	3.1629	1.0787	4.2048	1.7650	1.7706		4.9661	3.9318	4.8136
H8	3.9870	2.3556	4.6948	1.0821	5.6693	4.3474	4.9661		1.7614	1.7650
H9	3.2254	2.4214	3.4531	1.0792	4.3474	2.8476	3.9318	1.7614		1.7706
H10	3.1629	2.4116	4.2048	1.0787	4.9661	3.9318	4.8136	1.7650	1.7706

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	S2	C4	103.439	S1	C3	H5	106.159
S1	C3	H6	111.163	S1	C3	H7	110.445
S2	S1	C3	103.439	S2	C4	H8	106.159
S2	C4	H9	111.163	S2	C4	H10	110.445
H5	C3	H6	109.164	H5	C3	H7	109.537
H6	C3	H7	110.274	H8	C4	H9	109.164
H8	C4	H10	109.537	H9	C4	H10	110.274

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

using model chemistry: HF/daug-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	-0.400
2	S	-0.400
3	C	-1.172
4	C	-1.172
5	H	0.537
6	H	0.503
7	H	0.531
8	H	0.537
9	H	0.503
10	H	0.531

	x	y	z	Total
	0.000	0.000	2.239	2.239
CHELPG
AIM
ESP

	x	y	z
x	8.576	-0.020	0.000
y	-0.020	12.367	0.000
z	0.000	0.000	8.991

<r²>	155.942
(<r²>)^1/2	12.488

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

using model chemistry: HF/daug-cc-pVTZ

States and conformations

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