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	hartrees
Energy at 0K	-863.838832
Energy at 298.15K	-863.844808
Nuclear repulsion energy	201.944619

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3398	3043	5.51
2	A	3281	2938	0.01
3	A	2936	2629	0.06
4	A	1632	1461	0.00
5	A	1430	1281	0.00
6	A	1197	1072	0.05
7	A	1190	1065	0.01
8	A	1026	918	0.02
9	A	847	759	0.06
10	A	819	733	4.19
11	A	294	263	0.01
12	A	123	110	22.32
13	A	85	76	16.10
14	B	3381	3027	0.01
15	B	3289	2945	4.89
16	B	2937	2630	36.44
17	B	1647	1475	4.98
18	B	1370	1227	0.05
19	B	1328	1189	22.59
20	B	1033	925	0.23
21	B	1009	904	6.02
22	B	873	782	1.12
23	B	198	178	5.20
24	B	142	127	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.482	0.600	0.003
C2	-0.482	-0.600	0.003
S3	0.482	-2.142	-0.005
S4	-0.482	2.142	-0.005
H5	-0.625	-2.938	0.054
H6	0.625	2.938	0.054
H7	-1.131	-0.542	0.897
H8	-1.139	-0.535	-0.885
H9	1.131	0.542	0.897
H10	1.139	0.535	-0.885

	C1	C2	S3	S4	H5	H6	H7	H8	H9	H10
C1		1.5399	2.7428	1.8186	3.7078	2.3424	2.1690	2.1696	1.1060	1.1064
C2	1.5399		1.8186	2.7428	2.3424	3.7078	1.1060	1.1064	2.1690	2.1696
S3	2.7428	1.8186		4.3919	1.3645	5.0827	2.4446	2.4465	2.9049	2.8942
S4	1.8186	2.7428	4.3919		5.0827	1.3645	2.9049	2.8942	2.4446	2.4465
H5	3.7078	2.3424	1.3645	5.0827		6.0073	2.5899	2.6303	3.9875	4.0073
H6	2.3424	3.7078	5.0827	1.3645	6.0073		3.9875	4.0073	2.5899	2.6303
H7	2.1690	1.1060	2.4446	2.9049	2.5899	3.9875		1.7816	2.5074	3.0801
H8	2.1696	1.1064	2.4465	2.8942	2.6303	4.0073	1.7816		3.0801	2.5179
H9	1.1060	2.1690	2.9049	2.4446	3.9875	2.5899	2.5074	3.0801		1.7816
H10	1.1064	2.1696	2.8942	2.4465	4.0073	2.6303	3.0801	2.5179	1.7816

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	109.227	C1	C2	H7	109.011
C1	C2	H8	109.034	C1	S4	H6	93.672
C2	C1	S4	109.227	C2	C1	H9	109.011
C2	C1	H10	109.034	C2	S3	H5	93.672
S3	C2	H7	111.061	S3	C2	H8	111.182
S4	C1	H9	111.061	S4	C1	H10	111.182
H7	C2	H8	107.269	H9	C1	H10	107.269

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

using model chemistry: LSDA/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	-0.253
2	C	-0.253
3	S	0.055
4	S	0.055
5	H	0.007
6	H	0.007
7	H	0.096
8	H	0.095
9	H	0.096
10	H	0.095

	x	y	z	Total
	0.000	0.000	0.083	0.083
CHELPG
AIM
ESP

	x	y	z
x	3.484	0.022	0.000
y	0.022	5.637	0.000
z	0.000	0.000	1.748

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/STO-3G

States and conformations

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