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	hartrees
Energy at 0K	-870.118112
Energy at 298.15K	-870.124605
Nuclear repulsion energy	202.270256

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3244	2928	0.00
2	A_g	2892	2610	0.00
3	A_g	1653	1492	0.00
4	A_g	1482	1337	0.00
5	A_g	1162	1049	0.00
6	A_g	951	859	0.00
7	A_g	787	710	0.00
8	A_g	305	275	0.00
9	A_u	3314	2991	8.25
10	A_u	1275	1150	3.21
11	A_u	854	771	5.00
12	A_u	175	158	46.18
13	A_u	101	91	18.24
14	B_g	3290	2970	0.00
15	B_g	1452	1310	0.00
16	B_g	1067	963	0.00
17	B_g	188	170	0.00
18	B_u	3253	2936	22.98
19	B_u	2892	2610	26.78
20	B_u	1656	1495	11.45
21	B_u	1413	1275	47.07
22	B_u	1005	907	8.23
23	B_u	763	688	8.75
24	B_u	224	202	8.26

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.771	0.000
C2	0.000	-0.771	0.000
S3	1.734	-1.352	0.000
S4	-1.734	1.352	0.000
H5	1.478	-2.654	0.000
H6	-1.478	2.654	0.000
H7	-0.506	-1.137	0.881
H8	-0.506	-1.137	-0.881
H9	0.506	1.137	0.881
H10	0.506	1.137	-0.881

	C1	C2	S3	S4	H5	H6	H7	H8	H9	H10
C1		1.5412	2.7407	1.8289	3.7300	2.3943	2.1611	2.1611	1.0801	1.0801
C2	1.5412		1.8289	2.7407	2.3943	3.7300	1.0801	1.0801	2.1611	2.1611
S3	2.7407	1.8289		4.3975	1.3271	5.1348	2.4169	2.4169	2.9115	2.9115
S4	1.8289	2.7407	4.3975		5.1348	1.3271	2.9115	2.9115	2.4169	2.4169
H5	3.7300	2.3943	1.3271	5.1348		6.0758	2.6489	2.6489	4.0113	4.0113
H6	2.3943	3.7300	5.1348	1.3271	6.0758		4.0113	4.0113	2.6489	2.6489
H7	2.1611	1.0801	2.4169	2.9115	2.6489	4.0113		1.7621	2.4887	3.0494
H8	2.1611	1.0801	2.4169	2.9115	2.6489	4.0113	1.7621		3.0494	2.4887
H9	1.0801	2.1611	2.9115	2.4169	4.0113	2.6489	2.4887	3.0494		1.7621
H10	1.0801	2.1611	2.9115	2.4169	4.0113	2.6489	3.0494	2.4887	1.7621

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	108.529	C1	C2	H7	109.817
C1	C2	H8	109.817	C1	S4	H6	97.414
C2	C1	S4	108.529	C2	C1	H9	109.817
C2	C1	H10	109.817	C2	S3	H5	97.414
S3	C2	H7	109.673	S3	C2	H8	109.673
S4	C1	H9	109.673	S4	C1	H10	109.673
H7	C2	H8	109.318	H9	C1	H10	109.318

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

using model chemistry: HF/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	CHELPG
1	C	-0.603	-0.093
2	C	-0.603	-0.093
3	S	-0.037	-0.356
4	S	-0.037	-0.356
5	H	0.125	0.203
6	H	0.125	0.203
7	H	0.257	0.123
8	H	0.257	0.123
9	H	0.257	0.123
10	H	0.257	0.123

	x	y	z
x	8.368	-1.900	0.000
y	-1.900	8.362	0.000
z	0.000	0.000	4.889

<r²>	215.664
(<r²>)^1/2	14.685

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

using model chemistry: HF/3-21G*

States and conformations

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