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	hartrees
Energy at 0K	-876.115630
Energy at 298.15K	-876.121515
Nuclear repulsion energy	212.131338

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3236	3063	5.39
2	A	3218	3046	6.30
3	A	3107	2941	14.84
4	A	1523	1442	0.01
5	A	1511	1431	14.12
6	A	1406	1331	0.78
7	A	1013	958	10.74
8	A	1010	956	1.23
9	A	677	641	0.90
10	A	446	422	0.02
11	A	205	194	1.42
12	A	134	127	0.07
13	A	82	78	2.23
14	B	3236	3063	5.99
15	B	3217	3045	1.04
16	B	3106	2940	13.57
17	B	1527	1446	31.22
18	B	1507	1426	17.95
19	B	1400	1325	1.51
20	B	1013	959	24.03
21	B	1007	954	4.87
22	B	675	639	1.11
23	B	230	217	2.14
24	B	144	136	0.68

Atom	x (Å)	y (Å)	z (Å)
S1	-0.495	0.993	-0.503
S2	0.495	-0.993	-0.503
C3	0.495	1.890	0.815
C4	-0.495	-1.890	0.815
H5	0.108	2.910	0.830
H6	0.347	1.425	1.788
H7	1.549	1.896	0.545
H8	-0.108	-2.910	0.830
H9	-0.347	-1.425	1.788
H10	-1.549	-1.896	0.545

	S1	S2	C3	C4	H5	H6	H7	H8	H9	H10
S1		2.2197	1.8760	3.1700	2.4112	2.4790	2.4680	4.1429	3.3349	3.2492
S2	2.2197		3.1700	1.8760	4.1429	3.3349	3.2492	2.4112	2.4790	2.4680
C3	1.8760	3.1700		3.9065	1.0914	1.0887	1.0882	4.8373	3.5556	4.3101
C4	3.1700	1.8760	3.9065		4.8373	3.5556	4.3101	1.0914	1.0887	1.0882
H5	2.4112	4.1429	1.0914	4.8373		1.7835	1.7852	5.8240	4.4629	5.0912
H6	2.4790	3.3349	1.0887	3.5556	1.7835		1.7920	4.4629	2.9333	4.0207
H7	2.4680	3.2492	1.0882	4.3101	1.7852	1.7920		5.0912	4.0207	4.8961
H8	4.1429	2.4112	4.8373	1.0914	5.8240	4.4629	5.0912		1.7835	1.7852
H9	3.3349	2.4790	3.5556	1.0887	4.4629	2.9333	4.0207	1.7835		1.7920
H10	3.2492	2.4680	4.3101	1.0882	5.0912	4.0207	4.8961	1.7852	1.7920

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	S2	C4	101.092	S1	C3	H5	105.628
S1	C3	H6	110.655	S1	C3	H7	109.864
S2	S1	C3	101.092	S2	C4	H8	105.628
S2	C4	H9	110.655	S2	C4	H10	109.864
H5	C3	H6	109.780	H5	C3	H7	109.977
H6	C3	H7	110.811	H8	C4	H9	109.780
H8	C4	H10	109.977	H9	C4	H10	110.811

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

using model chemistry: mPW1PW91/6-31G

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	0.065
2	S	0.065
3	C	-0.713
4	C	-0.713
5	H	0.216
6	H	0.208
7	H	0.224
8	H	0.216
9	H	0.208
10	H	0.224

	x	y	z	Total
	0.000	0.000	2.644	2.644
CHELPG
AIM
ESP

	x	y	z
x	6.569	-0.520	0.000
y	-0.520	11.745	0.000
z	0.000	0.000	6.828

<r²>	167.364
(<r²>)^1/2	12.937

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

using model chemistry: mPW1PW91/6-31G

States and conformations

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