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	hartrees
Energy at 0K	-875.758515
Energy at 298.15K	-875.764669
HF Energy	-875.591295
Nuclear repulsion energy	201.903745

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3113	2955	0.00
2	A_g	2734	2595	0.00
3	A_g	1543	1464	0.00
4	A_g	1383	1313	0.00
5	A_g	1124	1067	0.00
6	A_g	915	868	0.00
7	A_g	753	715	0.00
8	A_g	284	270	0.00
9	A_u	3184	3023	11.85
10	A_u	1165	1106	4.60
11	A_u	801	761	3.42
12	A_u	143	136	22.21
13	A_u	78	74	36.66
14	B_g	3164	3003	0.00
15	B_g	1335	1267	0.00
16	B_g	1006	955	0.00
17	B_g	147	140	0.00
18	B_u	3121	2962	26.71
19	B_u	2734	2596	37.34
20	B_u	1545	1466	5.56
21	B_u	1289	1224	61.93
22	B_u	912	866	6.01
23	B_u	732	694	7.42
24	B_u	204	194	8.58

Atom	x (Å)	y (Å)	z (Å)
C1	0.473	0.595	0.000
C2	-0.473	-0.595	0.000
S3	0.473	-1.967	0.000
S4	-0.473	1.967	0.000
H5	-0.325	-2.652	0.000
H6	0.325	2.652	0.000
H7	-1.114	-0.537	0.889
H8	-1.114	-0.537	-0.889
H9	1.114	0.537	0.889
H10	1.114	0.537	-0.889

	C1	C2	S3	S4	H5	H6	H7	H8	H9	H10
C1		1.5209	2.5625	1.6668	3.3441	2.0622	2.1426	2.1426	1.0974	1.0974
C2	1.5209		1.6668	2.5625	2.0622	3.3441	1.0974	1.0974	2.1426	2.1426
S3	2.5625	1.6668		4.0467	1.0519	4.6218	2.3144	2.3144	2.7331	2.7331
S4	1.6668	2.5625	4.0467		4.6218	1.0519	2.7331	2.7331	2.3144	2.3144
H5	3.3441	2.0622	1.0519	4.6218		5.3440	2.4266	2.4266	3.6096	3.6096
H6	2.0622	3.3441	4.6218	1.0519	5.3440		3.6096	3.6096	2.4266	2.4266
H7	2.1426	1.0974	2.3144	2.7331	2.4266	3.6096		1.7780	2.4730	3.0458
H8	2.1426	1.0974	2.3144	2.7331	2.4266	3.6096	1.7780		3.0458	2.4730
H9	1.0974	2.1426	2.7331	2.3144	3.6096	2.4266	2.4730	3.0458		1.7780
H10	1.0974	2.1426	2.7331	2.3144	3.6096	2.4266	3.0458	2.4730	1.7780

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	106.912	C1	C2	H7	108.756
C1	C2	H8	108.756	C1	S4	H6	96.027
C2	C1	S4	106.912	C2	C1	H9	108.756
C2	C1	H10	108.756	C2	S3	H5	96.027
S3	C2	H7	112.059	S3	C2	H8	112.059
S4	C1	H9	112.059	S4	C1	H10	112.059
H7	C2	H8	108.205	H9	C1	H10	108.205

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

using model chemistry: B2PLYP/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	C	-0.439
2	C	-0.439
3	S	-0.066
4	S	-0.066
5	H	0.098
6	H	0.098
7	H	0.203
8	H	0.203
9	H	0.203
10	H	0.203

	x	y	z
x	6.957	-0.494	0.000
y	-0.494	10.700	0.000
z	0.000	0.000	5.577

<r²>	215.352
(<r²>)^1/2	14.675

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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