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	hartrees
Energy at 0K	-876.157333
Energy at 298.15K	-876.163292
HF Energy	-876.157333
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3112	3051	7.61
2	A	3096	3035	10.75
3	A	3006	2947	20.55
4	A	1477	1448	0.58
5	A	1465	1436	5.59
6	A	1353	1326	3.37
7	A	976	956	6.43
8	A	967	948	1.53
9	A	657	644	0.06
10	A	466	457	0.35
11	A	226	222	1.42
12	A	145	142	0.09
13	A	101	99	1.40
14	B	3111	3050	14.48
15	B	3095	3034	8.25
16	B	3003	2944	26.77
17	B	1481	1452	18.25
18	B	1459	1430	10.08
19	B	1345	1318	7.59
20	B	974	955	18.69
21	B	965	946	4.38
22	B	658	645	2.87
23	B	255	250	1.45
24	B	155	152	0.43

Atom	x (Å)	y (Å)	z (Å)
S1	-0.458	0.934	-0.503
S2	0.458	-0.934	-0.503
C3	0.458	1.840	0.810
C4	-0.458	-1.840	0.810
H5	0.054	2.862	0.816
H6	0.295	1.383	1.794
H7	1.529	1.872	0.580
H8	-0.054	-2.862	0.816
H9	-0.295	-1.383	1.794
H10	-1.529	-1.872	0.580

	S1	S2	C3	C4	H5	H6	H7	H8	H9	H10
S1		2.0804	1.8405	3.0695	2.3922	2.4594	2.4502	4.0393	3.2671	3.1924
S2	2.0804		3.0695	1.8405	4.0393	3.2671	3.1924	2.3922	2.4594	2.4502
C3	1.8405	3.0695		3.7929	1.0993	1.0969	1.0962	4.7305	3.4535	4.2169
C4	3.0695	1.8405	3.7929		4.7305	3.4535	4.2169	1.0993	1.0969	1.0962
H5	2.3922	4.0393	1.0993	4.7305		1.7897	1.7931	5.7259	4.3708	4.9973
H6	2.4594	3.2671	1.0969	3.4535	1.7897		1.7990	4.3708	2.8289	3.9241
H7	2.4502	3.1924	1.0962	4.2169	1.7931	1.7990		4.9973	3.9241	4.8341
H8	4.0393	2.3922	4.7305	1.0993	5.7259	4.3708	4.9973		1.7897	1.7931
H9	3.2671	2.4594	3.4535	1.0969	4.3708	2.8289	3.9241	1.7897		1.7990
H10	3.1924	2.4502	4.2169	1.0962	4.9973	3.9241	4.8341	1.7931	1.7990

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	S2	C4	103.255	S1	C3	H5	106.362
S1	C3	H6	111.422	S1	C3	H7	110.751
S2	S1	C3	103.255	S2	C4	H8	106.362
S2	C4	H9	111.422	S2	C4	H10	110.751
H5	C3	H6	108.926	H5	C3	H7	109.275
H6	C3	H7	110.005	H8	C4	H9	108.926
H8	C4	H10	109.275	H9	C4	H10	110.005

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

using model chemistry: B97D3/6-31G*

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	0.016
2	S	0.016
3	C	-0.595
4	C	-0.595
5	H	0.191
6	H	0.187
7	H	0.200
8	H	0.191
9	H	0.187
10	H	0.200

	x	y	z	Total
	0.000	0.000	2.261	2.261
CHELPG
AIM
ESP

	x	y	z
x	6.668	-0.245	0.000
y	-0.245	11.363	0.000
z	0.000	0.000	7.141

<r²>	158.481
(<r²>)^1/2	12.589

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

using model chemistry: B97D3/6-31G*

States and conformations

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