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	hartrees
Energy at 0K	-34.228011
Energy at 298.15K	-34.234311
Nuclear repulsion energy	64.896303

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3289	2964	0.00
2	A_g	2708	2441	0.00
3	A_g	1634	1473	0.00
4	A_g	1473	1328	0.00
5	A_g	1184	1067	0.00
6	A_g	941	848	0.00
7	A_g	748	674	0.00
8	A_g	290	262	0.00
9	A_u	3381	3048	53.45
10	A_u	1231	1110	2.97
11	A_u	855	770	6.84
12	A_u	153	138	66.92
13	A_u	95	85	36.17
14	B_g	3358	3027	0.00
15	B_g	1414	1275	0.00
16	B_g	1066	961	0.00
17	B_g	157	141	0.00
18	B_u	3292	2968	61.75
19	B_u	2708	2441	104.92
20	B_u	1631	1471	8.82
21	B_u	1392	1254	104.12
22	B_u	929	838	16.04
23	B_u	719	648	35.74
24	B_u	208	188	13.26

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.767	0.000
C2	0.000	-0.767	0.000
S3	1.802	-1.349	0.000
S4	-1.802	1.349	0.000
H5	1.572	-2.690	0.000
H6	-1.572	2.690	0.000
H7	-0.487	-1.156	0.886
H8	-0.487	-1.156	-0.886
H9	0.487	1.156	0.886
H10	0.487	1.156	-0.886

	C1	C2	S3	S4	H5	H6	H7	H8	H9	H10
C1		1.5344	2.7794	1.8932	3.7984	2.4841	2.1728	2.1728	1.0835	1.0835
C2	1.5344		1.8932	2.7794	2.4841	3.7984	1.0835	1.0835	2.1728	2.1728
S3	2.7794	1.8932		4.5015	1.3607	5.2632	2.4619	2.4619	2.9645	2.9645
S4	1.8932	2.7794	4.5015		5.2632	1.3607	2.9645	2.9645	2.4619	2.4619
H5	3.7984	2.4841	1.3607	5.2632		6.2324	2.7169	2.7169	4.0935	4.0935
H6	2.4841	3.7984	5.2632	1.3607	6.2324		4.0935	4.0935	2.7169	2.7169
H7	2.1728	1.0835	2.4619	2.9645	2.7169	4.0935		1.7728	2.5085	3.0717
H8	2.1728	1.0835	2.4619	2.9645	2.7169	4.0935	1.7728		3.0717	2.5085
H9	1.0835	2.1728	2.9645	2.4619	4.0935	2.7169	2.5085	3.0717		1.7728
H10	1.0835	2.1728	2.9645	2.4619	4.0935	2.7169	3.0717	2.5085	1.7728

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	107.905	C1	C2	H7	111.016
C1	C2	H8	111.016	C1	S4	H6	98.203
C2	C1	S4	107.905	C2	C1	H9	111.016
C2	C1	H10	111.016	C2	S3	H5	98.203
S3	C2	H7	108.514	S3	C2	H8	108.514
S4	C1	H9	108.514	S4	C1	H10	108.514
H7	C2	H8	109.788	H9	C1	H10	109.788

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

using model chemistry: HF/CEP-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	C	-0.354
2	C	-0.354
3	S	0.008
4	S	0.008
5	H	0.023
6	H	0.023
7	H	0.162
8	H	0.162
9	H	0.162
10	H	0.162

	x	y	z
x	10.177	-2.650	0.000
y	-2.650	8.664	0.000
z	0.000	0.000	3.739

<r²>	119.823
(<r²>)^1/2	10.946

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

using model chemistry: HF/CEP-31G

States and conformations

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