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	hartrees
Energy at 0K	-876.211224
Energy at 298.15K	-876.217358
Nuclear repulsion energy	221.771647

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3200	3038	3.55
2	A	3184	3022	8.21
3	A	3091	2935	18.03
4	A	1504	1428	0.23
5	A	1496	1420	8.47
6	A	1390	1319	1.27
7	A	1000	950	6.80
8	A	992	942	1.38
9	A	721	684	0.13
10	A	518	491	0.30
11	A	233	221	1.80
12	A	152	145	0.00
13	A	102	97	1.29
14	B	3199	3037	8.03
15	B	3183	3022	3.51
16	B	3090	2933	16.98
17	B	1508	1432	20.41
18	B	1488	1412	11.83
19	B	1381	1311	3.28
20	B	999	948	20.48
21	B	989	939	4.10
22	B	719	682	2.60
23	B	261	248	1.60
24	B	166	158	0.45

Atom	x (Å)	y (Å)	z (Å)
S1	-0.452	0.921	-0.498
S2	0.452	-0.921	-0.498
C3	0.452	1.811	0.800
C4	-0.452	-1.811	0.800
H5	0.044	2.825	0.819
H6	0.300	1.353	1.777
H7	1.516	1.857	0.569
H8	-0.044	-2.825	0.819
H9	-0.300	-1.353	1.777
H10	-1.516	-1.857	0.569

	S1	S2	C3	C4	H5	H6	H7	H8	H9	H10
S1		2.0522	1.8146	3.0249	2.3668	2.4350	2.4263	3.9912	3.2205	3.1604
S2	2.0522		3.0249	1.8146	3.9912	3.2205	3.1604	2.3668	2.4350	2.4263
C3	1.8146	3.0249		3.7337	1.0924	1.0905	1.0896	4.6625	3.3963	4.1691
C4	3.0249	1.8146	3.7337		4.6625	3.3963	4.1691	1.0924	1.0905	1.0896
H5	2.3668	3.9912	1.0924	4.6625		1.7750	1.7789	5.6499	4.3000	4.9409
H6	2.4350	3.2205	1.0905	3.3963	1.7750		1.7864	4.3000	2.7719	3.8810
H7	2.4263	3.1604	1.0896	4.1691	1.7789	1.7864		4.9409	3.8810	4.7942
H8	3.9912	2.3668	4.6625	1.0924	5.6499	4.3000	4.9409		1.7750	1.7789
H9	3.2205	2.4350	3.3963	1.0905	4.3000	2.7719	3.8810	1.7750		1.7864
H10	3.1604	2.4263	4.1691	1.0896	4.9409	3.8810	4.7942	1.7789	1.7864

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	S2	C4	102.765	S1	C3	H5	106.349
S1	C3	H6	111.451	S1	C3	H7	110.840
S2	S1	C3	102.765	S2	C4	H8	106.349
S2	C4	H9	111.451	S2	C4	H10	110.840
H5	C3	H6	108.817	H5	C3	H7	109.226
H6	C3	H7	110.050	H8	C4	H9	108.817
H8	C4	H10	109.226	H9	C4	H10	110.050

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

using model chemistry: B1B95/6-31G*

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	0.026
2	S	0.026
3	C	-0.645
4	C	-0.645
5	H	0.206
6	H	0.199
7	H	0.214
8	H	0.206
9	H	0.199
10	H	0.214

	x	y	z	Total
	0.000	0.000	2.286	2.286
CHELPG
AIM
ESP

	x	y	z
x	6.514	-0.230	0.000
y	-0.230	10.822	0.000
z	0.000	0.000	6.964

<r²>	154.958
(<r²>)^1/2	12.448

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

using model chemistry: B1B95/6-31G*

States and conformations

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