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	hartrees
Energy at 0K	-876.236583
Energy at 298.15K	-876.242557
HF Energy	-876.236583
Nuclear repulsion energy	218.670653

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3099	3055	8.66
2	A	3083	3038	9.03
3	A	2995	2952	20.74
4	A	1448	1428	0.44
5	A	1435	1415	6.10
6	A	1324	1305	2.06
7	A	957	943	4.40
8	A	949	936	0.23
9	A	647	638	0.01
10	A	462	456	0.59
11	A	226	223	1.21
12	A	152	150	0.18
13	A	102	100	1.24
14	B	3098	3054	13.21
15	B	3082	3038	9.12
16	B	2993	2950	30.44
17	B	1452	1431	19.74
18	B	1430	1409	11.03
19	B	1317	1298	6.19
20	B	956	942	14.80
21	B	946	932	2.86
22	B	648	638	3.47
23	B	255	251	1.12
24	B	155	153	0.40

Atom	x (Å)	y (Å)	z (Å)
S1	-0.463	0.935	-0.500
S2	0.463	-0.935	-0.500
C3	0.463	1.847	0.806
C4	-0.463	-1.847	0.806
H5	0.057	2.864	0.812
H6	0.309	1.391	1.787
H7	1.527	1.879	0.563
H8	-0.057	-2.864	0.812
H9	-0.309	-1.391	1.787
H10	-1.527	-1.879	0.563

	S1	S2	C3	C4	H5	H6	H7	H8	H9	H10
S1		2.0867	1.8430	3.0734	2.3906	2.4562	2.4460	4.0399	3.2653	3.1902
S2	2.0867		3.0734	1.8430	4.0399	3.2653	3.1902	2.3906	2.4562	2.4460
C3	1.8430	3.0734		3.8091	1.0954	1.0925	1.0920	4.7404	3.4706	4.2316
C4	3.0734	1.8430	3.8091		4.7404	3.4706	4.2316	1.0954	1.0925	1.0920
H5	2.3906	4.0399	1.0954	4.7404		1.7845	1.7879	5.7301	4.3810	5.0070
H6	2.4562	3.2653	1.0925	3.4706	1.7845		1.7946	4.3810	2.8499	3.9449
H7	2.4460	3.1902	1.0920	4.2316	1.7879	1.7946		5.0070	3.9449	4.8426
H8	4.0399	2.3906	4.7404	1.0954	5.7301	4.3810	5.0070		1.7845	1.7879
H9	3.2653	2.4562	3.4706	1.0925	4.3810	2.8499	3.9449	1.7845		1.7946
H10	3.1902	2.4460	4.2316	1.0920	5.0070	3.9449	4.8426	1.7879	1.7946

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	S2	C4	102.729	S1	C3	H5	106.077
S1	C3	H6	110.987	S1	C3	H7	110.256
S2	S1	C3	102.729	S2	C4	H8	106.077
S2	C4	H9	110.987	S2	C4	H10	110.256
H5	C3	H6	109.301	H5	C3	H7	109.642
H6	C3	H7	110.475	H8	C4	H9	109.301
H8	C4	H10	109.642	H9	C4	H10	110.475

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

using model chemistry: B97D3/TZVP

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	-0.054
2	S	-0.054
3	C	-0.364
4	C	-0.364
5	H	0.129
6	H	0.139
7	H	0.151
8	H	0.129
9	H	0.139
10	H	0.151

	x	y	z	Total
	0.000	0.000	2.096	2.096
CHELPG
AIM
ESP

	x	y	z
x	7.427	-0.048	0.000
y	-0.048	12.342	0.000
z	0.000	0.000	8.088

<r²>	159.183
(<r²>)^1/2	12.617

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

using model chemistry: B97D3/TZVP

States and conformations

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