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	hartrees
Energy at 0K	-872.077437
Energy at 298.15K	-872.083581
Nuclear repulsion energy	222.171425

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3177	3034	3.30
2	A	3159	3016	7.04
3	A	3073	2934	14.72
4	A	1532	1463	1.87
5	A	1530	1461	10.50
6	A	1414	1351	0.05
7	A	1015	970	10.49
8	A	1009	963	0.84
9	A	698	666	0.05
10	A	512	489	0.38
11	A	236	225	1.50
12	A	141	135	0.06
13	A	111	106	1.20
14	B	3176	3033	6.47
15	B	3157	3014	2.37
16	B	3071	2932	12.39
17	B	1538	1469	25.38
18	B	1522	1453	18.83
19	B	1406	1343	0.06
20	B	1018	972	25.89
21	B	1003	958	6.40
22	B	696	664	2.84
23	B	270	258	1.33
24	B	159	152	0.49

Atom	x (Å)	y (Å)	z (Å)
S1	-0.451	0.915	-0.506
S2	0.451	-0.915	-0.506
C3	0.451	1.791	0.814
C4	-0.451	-1.791	0.814
H5	0.062	2.813	0.838
H6	0.279	1.322	1.784
H7	1.519	1.815	0.593
H8	-0.062	-2.813	0.838
H9	-0.279	-1.322	1.784
H10	-1.519	-1.815	0.593

	S1	S2	C3	C4	H5	H6	H7	H8	H9	H10
S1		2.0403	1.8235	3.0110	2.3818	2.4381	2.4285	3.9822	3.2064	3.1302
S2	2.0403		3.0110	1.8235	3.9822	3.2064	3.1302	2.3818	2.4381	2.4285
C3	1.8235	3.0110		3.6943	1.0940	1.0914	1.0906	4.6331	3.3418	4.1148
C4	3.0110	1.8235	3.6943		4.6331	3.3418	4.1148	1.0940	1.0914	1.0906
H5	2.3818	3.9822	1.0940	4.6331		1.7794	1.7832	5.6281	4.2562	4.8966
H6	2.4381	3.2064	1.0914	3.3418	1.7794		1.7889	4.2562	2.7025	3.8066
H7	2.4285	3.1302	1.0906	4.1148	1.7832	1.7889		4.8966	3.8066	4.7327
H8	3.9822	2.3818	4.6331	1.0940	5.6281	4.2562	4.8966		1.7794	1.7832
H9	3.2064	2.4381	3.3418	1.0914	4.2562	2.7025	3.8066	1.7794		1.7889
H10	3.1302	2.4285	4.1148	1.0906	4.8966	3.8066	4.7327	1.7832	1.7889

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	S2	C4	102.249	S1	C3	H5	106.772
S1	C3	H6	111.031	S1	C3	H7	110.357
S2	S1	C3	102.249	S2	C4	H8	106.772
S2	C4	H9	111.031	S2	C4	H10	110.357
H5	C3	H6	109.026	H5	C3	H7	109.428
H6	C3	H7	110.148	H8	C4	H9	109.026
H8	C4	H10	109.428	H9	C4	H10	110.148

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

using model chemistry: B1B95/3-21G*

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	0.058
2	S	0.058
3	C	-0.788
4	C	-0.788
5	H	0.244
6	H	0.236
7	H	0.251
8	H	0.244
9	H	0.236
10	H	0.251

	x	y	z	Total
	0.000	0.000	2.281	2.281
CHELPG
AIM
ESP

	x	y	z
x	6.044	-0.246	0.000
y	-0.246	10.356	0.000
z	0.000	0.000	6.557

<r²>	153.977
(<r²>)^1/2	12.409

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

using model chemistry: B1B95/3-21G*

States and conformations

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