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	hartrees
Energy at 0K	-99.994794
Energy at 298.15K	-100.000745
Nuclear repulsion energy	89.819361

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3103	2983	0.00
2	A_g	2504	2407	0.00
3	A_g	1511	1452	0.00
4	A_g	1346	1294	0.00
5	A_g	1109	1066	0.00
6	A_g	860	827	0.00
7	A_g	697	670	0.00
8	A_g	267	257	0.00
9	A_u	3195	3071	32.10
10	A_u	1143	1099	2.57
11	A_u	804	773	10.54
12	A_u	124	119	29.74
13	A_u	81	78	47.72
14	B_g	3169	3046	0.00
15	B_g	1312	1261	0.00
16	B_g	979	941	0.00
17	B_g	119	114	0.00
18	B_u	3111	2990	30.16
19	B_u	2504	2407	69.50
20	B_u	1510	1451	8.67
21	B_u	1284	1235	46.93
22	B_u	860	827	4.60
23	B_u	655	630	15.97
24	B_u	196	188	10.54

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.765	0.000
C2	0.000	-0.765	0.000
S3	1.822	-1.350	0.000
S4	-1.822	1.350	0.000
H5	1.552	-2.702	0.000
H6	-1.552	2.702	0.000
H7	-0.488	-1.158	0.895
H8	-0.488	-1.158	-0.895
H9	0.488	1.158	0.895
H10	0.488	1.158	-0.895

	C1	C2	S3	S4	H5	H6	H7	H8	H9	H10
C1		1.5292	2.7911	1.9139	3.7988	2.4831	2.1764	2.1764	1.0930	1.0930
C2	1.5292		1.9139	2.7911	2.4831	3.7988	1.0930	1.0930	2.1764	2.1764
S3	2.7911	1.9139		4.5352	1.3795	5.2734	2.4852	2.4852	2.9782	2.9782
S4	1.9139	2.7911	4.5352		5.2734	1.3795	2.9782	2.9782	2.4852	2.4852
H5	3.7988	2.4831	1.3795	5.2734		6.2333	2.7113	2.7113	4.1035	4.1035
H6	2.4831	3.7988	5.2734	1.3795	6.2333		4.1035	4.1035	2.7113	2.7113
H7	2.1764	1.0930	2.4852	2.9782	2.7113	4.1035		1.7905	2.5137	3.0861
H8	2.1764	1.0930	2.4852	2.9782	2.7113	4.1035	1.7905		3.0861	2.5137
H9	1.0930	2.1764	2.9782	2.4852	4.1035	2.7113	2.5137	3.0861		1.7905
H10	1.0930	2.1764	2.9782	2.4852	4.1035	2.7113	3.0861	2.5137	1.7905

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	107.799	C1	C2	H7	111.103
C1	C2	H8	111.103	C1	S4	H6	96.522
C2	C1	S4	107.799	C2	C1	H9	111.103
C2	C1	H10	111.103	C2	S3	H5	96.522
S3	C2	H7	108.375	S3	C2	H8	108.375
S4	C1	H9	108.375	S4	C1	H10	108.375
H7	C2	H8	109.980	H9	C1	H10	109.980

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

using model chemistry: B3LYP/LANL2DZ

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	-0.559
2	C	-0.559
3	S	-0.043
4	S	-0.043
5	H	0.085
6	H	0.085
7	H	0.258
8	H	0.258
9	H	0.258
10	H	0.258

	x	y	z
x	10.001	-2.383	0.000
y	-2.383	9.078	0.000
z	0.000	0.000	3.591

<r²>	122.628
(<r²>)^1/2	11.074

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

using model chemistry: B3LYP/LANL2DZ

States and conformations

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