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	hartrees
Energy at 0K	-871.852351
Energy at 298.15K	-871.858046
Nuclear repulsion energy	209.506756

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3201	3089	4.52
2	A	3177	3066	5.71
3	A	3086	2977	11.72
4	A	1533	1479	0.20
5	A	1527	1473	11.49
6	A	1387	1339	1.79
7	A	993	958	2.93
8	A	985	951	6.06
9	A	628	606	1.98
10	A	420	406	0.01
11	A	191	185	0.99
12	A	112	108	0.04
13	A	72	70	1.82
14	B	3201	3089	5.16
15	B	3176	3065	0.80
16	B	3085	2977	8.26
17	B	1538	1484	25.59
18	B	1522	1468	16.59
19	B	1380	1332	6.52
20	B	996	961	19.83
21	B	982	948	4.31
22	B	627	605	1.58
23	B	222	214	1.89
24	B	129	125	0.60

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.137	-0.519
S2	0.000	-1.137	-0.519
C3	1.298	1.444	0.843
C4	-1.298	-1.444	0.843
H5	1.423	2.528	0.885
H6	0.927	1.067	1.795
H7	2.230	0.960	0.558
H8	-1.423	-2.528	0.885
H9	-0.927	-1.067	1.795
H10	-2.230	-0.960	0.558

	S1	S2	C3	C4	H5	H6	H7	H8	H9	H10
S1		2.2738	1.9060	3.1937	2.4356	2.4936	2.4829	4.1750	3.3275	3.2450
S2	2.2738		3.1937	1.9060	4.1750	3.3275	3.2450	2.4356	2.4936	2.4829
C3	1.9060	3.1937		3.8829	1.0925	1.0892	1.0885	4.8153	3.4873	4.2784
C4	3.1937	1.9060	3.8829		4.8153	3.4873	4.2784	1.0925	1.0892	1.0885
H5	2.4356	4.1750	1.0925	4.8153		1.7919	1.7938	5.8032	4.3911	5.0619
H6	2.4936	3.3275	1.0892	3.4873	1.7919		1.8001	4.3911	2.8270	3.9502
H7	2.4829	3.2450	1.0885	4.2784	1.7938	1.8001		5.0619	3.9502	4.8558
H8	4.1750	2.4356	4.8153	1.0925	5.8032	4.3911	5.0619		1.7919	1.7938
H9	3.3275	2.4936	3.4873	1.0892	4.3911	2.8270	3.9502	1.7919		1.8001
H10	3.2450	2.4829	4.2784	1.0885	5.0619	3.9502	4.8558	1.7938	1.8001

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	S2	C4	99.272	S1	C3	H5	105.398
S1	C3	H6	109.691	S1	C3	H7	108.948
S2	S1	C3	99.272	S2	C4	H8	105.398
S2	C4	H9	109.691	S2	C4	H10	108.948
H5	C3	H6	110.434	H5	C3	H7	110.664
H6	C3	H7	111.511	H8	C4	H9	110.434
H8	C4	H10	110.664	H9	C4	H10	111.511

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

using model chemistry: B3LYP/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	ESP
1	S	0.070	-0.114
2	S	0.070	-0.108
3	C	-0.784	-0.346
4	C	-0.784	-0.389
5	H	0.237	0.174
6	H	0.231	0.146
7	H	0.247	0.140
8	H	0.237	0.188
9	H	0.231	0.158
10	H	0.247	0.151

	x	y	z	Total
	0.000	0.000	2.542	2.542
CHELPG
AIM
ESP	0.003	-0.010	2.521	2.521

	x	y	z
x	11.658	0.001	-0.727
y	0.001	6.574	-0.001
z	-0.727	-0.001	6.310

<r²>	169.821
(<r²>)^1/2	13.032

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

using model chemistry: B3LYP/3-21G

States and conformations

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