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	hartrees
Energy at 0K	-864.644580
Energy at 298.15K	-864.651074
Nuclear repulsion energy	202.726888

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3584	2926	0.00
2	A_g	3275	2674	0.00
3	A_g	1834	1498	0.00
4	A_g	1661	1356	0.00
5	A_g	1320	1078	0.00
6	A_g	1161	948	0.00
7	A_g	938	766	0.00
8	A_g	329	268	0.00
9	A_u	3708	3028	10.15
10	A_u	1357	1108	0.49
11	A_u	895	731	0.34
12	A_u	187	153	26.84
13	A_u	103	84	3.78
14	B_g	3697	3018	0.00
15	B_g	1547	1263	0.00
16	B_g	1154	942	0.00
17	B_g	204	166	0.00
18	B_u	3586	2928	4.47
19	B_u	3276	2675	30.29
20	B_u	1845	1507	2.09
21	B_u	1519	1240	56.47
22	B_u	1159	946	18.01
23	B_u	973	795	0.62
24	B_u	229	187	3.99

Atom	x (Å)	y (Å)	z (Å)
C1	0.475	0.609	0.000
C2	-0.475	-0.609	0.000
S3	0.475	-2.146	0.000
S4	-0.475	2.146	0.000
H5	-0.588	-2.946	0.000
H6	0.588	2.946	0.000
H7	-1.120	-0.559	0.876
H8	-1.120	-0.559	-0.876
H9	1.120	0.559	0.876
H10	1.120	0.559	-0.876

	C1	C2	S3	S4	H5	H6	H7	H8	H9	H10
C1		1.5446	2.7553	1.8065	3.7109	2.3398	2.1623	2.1623	1.0893	1.0893
C2	1.5446		1.8065	2.7553	2.3398	3.7109	1.0893	1.0893	2.1623	2.1623
S3	2.7553	1.8065		4.3959	1.3305	5.0936	2.4141	2.4141	2.9161	2.9161
S4	1.8065	2.7553	4.3959		5.0936	1.3305	2.9161	2.9161	2.4141	2.4141
H5	3.7109	2.3398	1.3305	5.0936		6.0087	2.5976	2.5976	3.9968	3.9968
H6	2.3398	3.7109	5.0936	1.3305	6.0087		3.9968	3.9968	2.5976	2.5976
H7	2.1623	1.0893	2.4141	2.9161	2.5976	3.9968		1.7530	2.5032	3.0559
H8	2.1623	1.0893	2.4141	2.9161	2.5976	3.9968	1.7530		3.0559	2.5032
H9	1.0893	2.1623	2.9161	2.4141	3.9968	2.5976	2.5032	3.0559		1.7530
H10	1.0893	2.1623	2.9161	2.4141	3.9968	2.5976	3.0559	2.5032	1.7530

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	110.371	C1	C2	H7	109.136
C1	C2	H8	109.136	C1	S4	H6	95.263
C2	C1	S4	110.371	C2	C1	H9	109.136
C2	C1	H10	109.136	C2	S3	H5	95.263
S3	C2	H7	110.492	S3	C2	H8	110.492
S4	C1	H9	110.492	S4	C1	H10	110.492
H7	C2	H8	107.142	H9	C1	H10	107.142

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

using model chemistry: HF/STO-3G

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	-0.188
2	C	-0.188
3	S	0.109
4	S	0.109
5	H	-0.041
6	H	-0.041
7	H	0.060
8	H	0.060
9	H	0.060
10	H	0.060

	x	y	z
x	3.354	0.041	0.000
y	0.041	5.754	0.000
z	0.000	0.000	1.762

<r²>	211.884
(<r²>)^1/2	14.556

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

using model chemistry: HF/STO-3G

States and conformations

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