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	hartrees
Energy at 0K	-34.341173
Energy at 298.15K	-34.347633
Nuclear repulsion energy	65.916902

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3240	2927	0.00
2	A_g	2851	2575	0.00
3	A_g	1631	1473	0.00
4	A_g	1480	1337	0.00
5	A_g	1176	1063	0.00
6	A_g	977	882	0.00
7	A_g	789	713	0.00
8	A_g	300	271	0.00
9	A_u	3313	2993	27.01
10	A_u	1228	1109	4.62
11	A_u	832	752	1.87
12	A_u	174	158	39.83
13	A_u	98	88	21.22
14	B_g	3291	2973	0.00
15	B_g	1412	1275	0.00
16	B_g	1059	957	0.00
17	B_g	186	168	0.00
18	B_u	3245	2932	51.56
19	B_u	2851	2576	23.19
20	B_u	1632	1474	6.17
21	B_u	1369	1237	90.93
22	B_u	972	878	6.75
23	B_u	781	706	14.69
24	B_u	215	195	8.64

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.766	0.000
C2	0.000	-0.766	0.000
S3	1.741	-1.353	0.000
S4	-1.741	1.353	0.000
H5	1.477	-2.665	0.000
H6	-1.477	2.665	0.000
H7	-0.504	-1.142	0.882
H8	-0.504	-1.142	-0.882
H9	0.504	1.142	0.882
H10	0.504	1.142	-0.882

	C1	C2	S3	S4	H5	H6	H7	H8	H9	H10
C1		1.5323	2.7427	1.8372	3.7352	2.4054	2.1618	2.1618	1.0828	1.0828
C2	1.5323		1.8372	2.7427	2.4054	3.7352	1.0828	1.0828	2.1618	2.1618
S3	2.7427	1.8372		4.4100	1.3377	5.1477	2.4207	2.4207	2.9217	2.9217
S4	1.8372	2.7427	4.4100		5.1477	1.3377	2.9217	2.9217	2.4207	2.4207
H5	3.7352	2.4054	1.3377	5.1477		6.0933	2.6492	2.6492	4.0272	4.0272
H6	2.4054	3.7352	5.1477	1.3377	6.0933		4.0272	4.0272	2.6492	2.6492
H7	2.1618	1.0828	2.4207	2.9217	2.6492	4.0272		1.7634	2.4968	3.0568
H8	2.1618	1.0828	2.4207	2.9217	2.6492	4.0272	1.7634		3.0568	2.4968
H9	1.0828	2.1618	2.9217	2.4207	4.0272	2.6492	2.4968	3.0568		1.7634
H10	1.0828	2.1618	2.9217	2.4207	4.0272	2.6492	3.0568	2.4968	1.7634

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	108.634	C1	C2	H7	110.329
C1	C2	H8	110.329	C1	S4	H6	97.261
C2	C1	S4	108.634	C2	C1	H9	110.329
C2	C1	H10	110.329	C2	S3	H5	97.261
S3	C2	H7	109.249	S3	C2	H8	109.249
S4	C1	H9	109.249	S4	C1	H10	109.249
H7	C2	H8	109.030	H9	C1	H10	109.030

All results from a given calculation for CH₂SHCH₂SH (1,2-Ethanedithiol)

using model chemistry: HF/CEP-121G*

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	C	-0.355
2	C	-0.355
3	S	-0.158
4	S	-0.158
5	H	0.124
6	H	0.124
7	H	0.195
8	H	0.195
9	H	0.195
10	H	0.195

	x	y	z
x	9.739	-2.058	0.000
y	-2.058	9.088	0.000
z	0.000	0.000	6.278

<r²>	115.897
(<r²>)^1/2	10.766

All results from a given calculation for CH2SHCH2SH (1,2-Ethanedithiol)

using model chemistry: HF/CEP-121G*

States and conformations

All results from a given calculation for CH₂SHCH₂SH (1,2-Ethanedithiol)