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	hartrees
Energy at 0K	-871.833147
Energy at 298.15K	-871.838956
Nuclear repulsion energy	211.729053

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3226	3079	3.12
2	A	3202	3057	4.74
3	A	3104	2963	11.33
4	A	1533	1463	0.33
5	A	1529	1459	14.59
6	A	1400	1337	0.34
7	A	1006	960	3.69
8	A	999	954	6.89
9	A	659	629	1.84
10	A	440	420	0.00
11	A	198	189	1.22
12	A	118	113	0.03
13	A	78	74	1.86
14	B	3226	3079	3.13
15	B	3202	3056	0.19
16	B	3103	2962	6.41
17	B	1538	1468	30.17
18	B	1522	1453	20.83
19	B	1393	1329	2.10
20	B	1010	964	22.95
21	B	996	951	5.41
22	B	657	627	1.58
23	B	229	219	2.08
24	B	136	130	0.66

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.124	-0.518
S2	0.000	-1.124	-0.518
C3	1.274	1.413	0.841
C4	-1.274	-1.413	0.841
H5	1.408	2.496	0.896
H6	0.897	1.032	1.789
H7	2.208	0.928	0.563
H8	-1.408	-2.496	0.896
H9	-0.897	-1.032	1.789
H10	-2.208	-0.928	0.563

	S1	S2	C3	C4	H5	H6	H7	H8	H9	H10
S1		2.2487	1.8857	3.1480	2.4218	2.4777	2.4665	4.1339	3.2833	3.2028
S2	2.2487		3.1480	1.8857	4.1339	3.2833	3.2028	2.4218	2.4777	2.4665
C3	1.8857	3.1480		3.8056	1.0923	1.0891	1.0885	4.7410	3.4049	4.2057
C4	3.1480	1.8857	3.8056		4.7410	3.4049	4.2057	1.0923	1.0891	1.0885
H5	2.4218	4.1339	1.0923	4.7410		1.7889	1.7913	5.7310	4.3078	4.9913
H6	2.4777	3.2833	1.0891	3.4049	1.7889		1.7983	4.3078	2.7352	3.8720
H7	2.4665	3.2028	1.0885	4.2057	1.7913	1.7983		4.9913	3.8720	4.7909
H8	4.1339	2.4218	4.7410	1.0923	5.7310	4.3078	4.9913		1.7889	1.7913
H9	3.2833	2.4777	3.4049	1.0891	4.3078	2.7352	3.8720	1.7889		1.7983
H10	3.2028	2.4665	4.2057	1.0885	4.9913	3.8720	4.7909	1.7913	1.7983

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	S2	C4	98.803	S1	C3	H5	105.721
S1	C3	H6	109.882	S1	C3	H7	109.100
S2	S1	C3	98.803	S2	C4	H8	105.721
S2	C4	H9	109.882	S2	C4	H10	109.100
H5	C3	H6	110.180	H5	C3	H7	110.451
H6	C3	H7	111.346	H8	C4	H9	110.180
H8	C4	H10	110.451	H9	C4	H10	111.346

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

using model chemistry: mPW1PW91/3-21G

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	0.083
2	S	0.083
3	C	-0.875
4	C	-0.875
5	H	0.264
6	H	0.256
7	H	0.273
8	H	0.264
9	H	0.256
10	H	0.273

<r²>	166.116
(<r²>)^1/2	12.889

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

using model chemistry: mPW1PW91/3-21G

States and conformations

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