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	hartrees
Energy at 0K	-876.317405
Energy at 298.15K	-876.323502
Nuclear repulsion energy	222.777255

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3171	3035	4.03
2	A	3154	3019	7.32
3	A	3066	2934	17.00
4	A	1474	1411	0.26
5	A	1462	1399	6.98
6	A	1342	1285	0.29
7	A	972	930	2.64
8	A	965	923	0.78
9	A	713	683	0.00
10	A	527	504	0.52
11	A	230	220	1.08
12	A	143	136	0.00
13	A	96	92	1.24
14	B	3171	3035	7.74
15	B	3155	3019	4.62
16	B	3065	2933	21.95
17	B	1478	1414	15.91
18	B	1456	1394	10.39
19	B	1335	1277	4.72
20	B	971	930	13.07
21	B	961	920	2.08
22	B	711	681	3.36
23	B	259	248	0.94
24	B	155	149	0.33

Atom	x (Å)	y (Å)	z (Å)
S1	-0.452	0.913	-0.491
S2	0.452	-0.913	-0.491
C3	0.452	1.815	0.791
C4	-0.452	-1.815	0.791
H5	0.045	2.824	0.795
H6	0.298	1.367	1.767
H7	1.509	1.852	0.553
H8	-0.045	-2.824	0.795
H9	-0.298	-1.367	1.767
H10	-1.509	-1.852	0.553

	S1	S2	C3	C4	H5	H6	H7	H8	H9	H10
S1		2.0374	1.8090	3.0144	2.3566	2.4224	2.4120	3.9735	3.2128	3.1395
S2	2.0374		3.0144	1.8090	3.9735	3.2128	3.1395	2.3566	2.4224	2.4120
C3	1.8090	3.0144		3.7409	1.0881	1.0854	1.0847	4.6661	3.4118	4.1655
C4	3.0144	1.8090	3.7409		4.6661	3.4118	4.1655	1.0881	1.0854	1.0847
H5	2.3566	3.9735	1.0881	4.6661		1.7703	1.7741	5.6496	4.3163	4.9342
H6	2.4224	3.2128	1.0854	3.4118	1.7703		1.7824	4.3163	2.7980	3.8863
H7	2.4120	3.1395	1.0847	4.1655	1.7741	1.7824		4.9342	3.8863	4.7787
H8	3.9735	2.3566	4.6661	1.0881	5.6496	4.3163	4.9342		1.7703	1.7741
H9	3.2128	2.4224	3.4118	1.0854	4.3163	2.7980	3.8863	1.7703		1.7824
H10	3.1395	2.4120	4.1655	1.0847	4.9342	3.8863	4.7787	1.7741	1.7824

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	S2	C4	103.037	S1	C3	H5	106.182
S1	C3	H6	111.162	S1	C3	H7	110.408
S2	S1	C3	103.037	S2	C4	H8	106.182
S2	C4	H9	111.162	S2	C4	H10	110.408
H5	C3	H6	109.080	H5	C3	H7	109.465
H6	C3	H7	110.435	H8	C4	H9	109.080
H8	C4	H10	109.465	H9	C4	H10	110.435

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

using model chemistry: B1B95/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	-0.065
2	S	-0.065
3	C	-0.329
4	C	-0.329
5	H	0.124
6	H	0.130
7	H	0.140
8	H	0.124
9	H	0.130
10	H	0.140

	x	y	z	Total
	0.000	0.000	2.034	2.034
CHELPG
AIM
ESP

	x	y	z
x	7.684	0.006	0.000
y	0.006	12.231	0.000
z	0.000	0.000	8.281

<r²>	154.078
(<r²>)^1/2	12.413

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

using model chemistry: B1B95/cc-pVTZ

States and conformations

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