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	hartrees
Energy at 0K	-876.307414
Energy at 298.15K	-876.313595
HF Energy	-876.307414
Nuclear repulsion energy	202.036114

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3055	2958	0.00
2	A_g	2686	2600	0.00
3	A_g	1498	1451	0.00
4	A_g	1314	1273	0.00
5	A_g	1093	1059	0.00
6	A_g	881	853	0.00
7	A_g	728	705	0.00
8	A_g	269	261	0.00
9	A_u	3124	3025	10.28
10	A_u	1113	1078	4.32
11	A_u	773	749	2.39
12	A_u	173	167	29.17
13	A_u	87	84	13.07
14	B_g	3100	3002	0.00
15	B_g	1297	1256	0.00
16	B_g	962	931	0.00
17	B_g	173	167	0.00
18	B_u	3064	2967	25.96
19	B_u	2686	2601	6.81
20	B_u	1502	1455	5.09
21	B_u	1234	1195	44.07
22	B_u	879	851	1.49
23	B_u	706	683	8.45
24	B_u	189	183	6.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.488	0.585	0.000
C2	-0.488	-0.585	0.000
S3	0.488	-2.138	0.000
S4	-0.488	2.138	0.000
H5	-0.567	-2.972	0.000
H6	0.567	2.972	0.000
H7	-1.118	-0.552	0.889
H8	-1.118	-0.552	-0.889
H9	1.118	0.552	0.889
H10	1.118	0.552	-0.889

	C1	C2	S3	S4	H5	H6	H7	H8	H9	H10
C1		1.5229	2.7222	1.8339	3.7094	2.3884	2.1588	2.1588	1.0899	1.0899
C2	1.5229		1.8339	2.7222	2.3884	3.7094	1.0899	1.0899	2.1588	2.1588
S3	2.7222	1.8339		4.3849	1.3445	5.1099	2.4253	2.4253	2.9018	2.9018
S4	1.8339	2.7222	4.3849		5.1099	1.3445	2.9018	2.9018	2.4253	2.4253
H5	3.7094	2.3884	1.3445	5.1099		6.0506	2.6361	2.6361	4.0056	4.0056
H6	2.3884	3.7094	5.1099	1.3445	6.0506		4.0056	4.0056	2.6361	2.6361
H7	2.1588	1.0899	2.4253	2.9018	2.6361	4.0056		1.7771	2.4939	3.0623
H8	2.1588	1.0899	2.4253	2.9018	2.6361	4.0056	1.7771		3.0623	2.4939
H9	1.0899	2.1588	2.9018	2.4253	4.0056	2.6361	2.4939	3.0623		1.7771
H10	1.0899	2.1588	2.9018	2.4253	4.0056	2.6361	3.0623	2.4939	1.7771

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	108.021	C1	C2	H7	110.335
C1	C2	H8	110.335	C1	S4	H6	96.214
C2	C1	S4	108.021	C2	C1	H9	110.335
C2	C1	H10	110.335	C2	S3	H5	96.214
S3	C2	H7	109.450	S3	C2	H8	109.450
S4	C1	H9	109.450	S4	C1	H10	109.450
H7	C2	H8	109.229	H9	C1	H10	109.229

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

using model chemistry: TPSSh/cc-pVTZ

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	-0.120
2	C	-0.120
3	S	-0.164
4	S	-0.164
5	H	0.077
6	H	0.077
7	H	0.103
8	H	0.103
9	H	0.103
10	H	0.103

	x	y	z
x	8.320	-0.672	0.000
y	-0.672	12.745	0.000
z	0.000	0.000	6.620

<r²>	214.769
(<r²>)^1/2	14.655

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

using model chemistry: TPSSh/cc-pVTZ

States and conformations

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