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	hartrees
Energy at 0K	-875.926456
Energy at 298.15K	-875.932566
HF Energy	-875.926456
Nuclear repulsion energy	203.178691

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3072	2953	0.00
2	A_g	2714	2608	0.00
3	A_g	1486	1428	0.00
4	A_g	1322	1271	0.00
5	A_g	1113	1070	0.00
6	A_g	903	868	0.00
7	A_g	748	719	0.00
8	A_g	281	270	0.00
9	A_u	3144	3021	6.39
10	A_u	1122	1078	4.87
11	A_u	779	749	3.19
12	A_u	140	135	18.01
13	A_u	71	68	26.34
14	B_g	3119	2998	0.00
15	B_g	1297	1246	0.00
16	B_g	967	930	0.00
17	B_g	140	135	0.00
18	B_u	3082	2962	22.23
19	B_u	2714	2609	3.59
20	B_u	1489	1431	6.79
21	B_u	1237	1189	34.64
22	B_u	889	854	1.34
23	B_u	736	707	6.32
24	B_u	197	190	6.76

Atom	x (Å)	y (Å)	z (Å)
C1	0.473	0.594	0.000
C2	-0.473	-0.594	0.000
S3	0.473	-1.966	0.000
S4	-0.473	1.966	0.000
H5	-0.325	-2.652	0.000
H6	0.325	2.652	0.000
H7	-1.114	-0.535	0.889
H8	-1.114	-0.535	-0.889
H9	1.114	0.535	0.889
H10	1.114	0.535	-0.889

	C1	C2	S3	S4	H5	H6	H7	H8	H9	H10
C1		1.5191	2.5598	1.6659	3.3428	2.0630	2.1409	2.1409	1.0971	1.0971
C2	1.5191		1.6659	2.5598	2.0630	3.3428	1.0971	1.0971	2.1409	2.1409
S3	2.5598	1.6659		4.0433	1.0523	4.6199	2.3135	2.3135	2.7303	2.7303
S4	1.6659	2.5598	4.0433		4.6199	1.0523	2.7303	2.7303	2.3135	2.3135
H5	3.3428	2.0630	1.0523	4.6199		5.3435	2.4274	2.4274	3.6080	3.6080
H6	2.0630	3.3428	4.6199	1.0523	5.3435		3.6080	3.6080	2.4274	2.4274
H7	2.1409	1.0971	2.3135	2.7303	2.4274	3.6080		1.7774	2.4712	3.0440
H8	2.1409	1.0971	2.3135	2.7303	2.4274	3.6080	1.7774		3.0440	2.4712
H9	1.0971	2.1409	2.7303	2.3135	3.6080	2.4274	2.4712	3.0440		1.7774
H10	1.0971	2.1409	2.7303	2.3135	3.6080	2.4274	3.0440	2.4712	1.7774

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	106.880	C1	C2	H7	108.760
C1	C2	H8	108.760	C1	S4	H6	96.115
C2	C1	S4	106.880	C2	C1	H9	108.760
C2	C1	H10	108.760	C2	S3	H5	96.115
S3	C2	H7	112.071	S3	C2	H8	112.071
S4	C1	H9	112.071	S4	C1	H10	112.071
H7	C2	H8	108.205	H9	C1	H10	108.205

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

using model chemistry: HSEh1PBE/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	-0.176
2	C	-0.176
3	S	-0.172
4	S	-0.172
5	H	0.099
6	H	0.099
7	H	0.124
8	H	0.124
9	H	0.124
10	H	0.124

	x	y	z
x	8.266	-0.622	0.000
y	-0.622	12.534	0.000
z	0.000	0.000	6.605

<r²>	212.434
(<r²>)^1/2	14.575

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

using model chemistry: HSEh1PBE/cc-pVTZ

States and conformations

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