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	hartrees
Energy at 0K	-875.804674
Energy at 298.15K	-875.810618
Nuclear repulsion energy	201.495873

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2987	2966	0.00
2	A_g	2619	2600	0.00
3	A_g	1438	1428	0.00
4	A_g	1266	1257	0.00
5	A_g	1072	1065	0.00
6	A_g	859	853	0.00
7	A_g	718	713	0.00
8	A_g	268	266	0.00
9	A_u	3055	3034	7.58
10	A_u	1080	1072	4.98
11	A_u	758	753	3.38
12	A_u	131	130	13.71
13	A_u	66	65	26.31
14	B_g	3030	3010	0.00
15	B_g	1252	1243	0.00
16	B_g	932	925	0.00
17	B_g	128	127	0.00
18	B_u	2997	2976	23.44
19	B_u	2619	2601	5.33
20	B_u	1442	1432	5.58
21	B_u	1190	1182	34.11
22	B_u	854	848	1.08
23	B_u	694	690	6.32
24	B_u	189	188	6.42

Atom	x (Å)	y (Å)	z (Å)
C1	0.488	0.584	0.000
C2	-0.488	-0.584	0.000
S3	0.488	-2.147	0.000
S4	-0.488	2.147	0.000
H5	-0.576	-2.986	0.000
H6	0.576	2.986	0.000
H7	-1.124	-0.552	0.894
H8	-1.124	-0.552	-0.894
H9	1.124	0.552	0.894
H10	1.124	0.552	-0.894

	C1	C2	S3	S4	H5	H6	H7	H8	H9	H10
C1		1.5225	2.7309	1.8423	3.7256	2.4035	2.1656	2.1656	1.0977	1.0977
C2	1.5225		1.8423	2.7309	2.4035	3.7256	1.0977	1.0977	2.1656	2.1656
S3	2.7309	1.8423		4.4029	1.3555	5.1335	2.4373	2.4373	2.9134	2.9134
S4	1.8423	2.7309	4.4029		5.1335	1.3555	2.9134	2.9134	2.4373	2.4373
H5	3.7256	2.4035	1.3555	5.1335		6.0824	2.6501	2.6501	4.0262	4.0262
H6	2.4035	3.7256	5.1335	1.3555	6.0824		4.0262	4.0262	2.6501	2.6501
H7	2.1656	1.0977	2.4373	2.9134	2.6501	4.0262		1.7883	2.5047	3.0776
H8	2.1656	1.0977	2.4373	2.9134	2.6501	4.0262	1.7883		3.0776	2.5047
H9	1.0977	2.1656	2.9134	2.4373	4.0262	2.6501	2.5047	3.0776		1.7883
H10	1.0977	2.1656	2.9134	2.4373	4.0262	2.6501	3.0776	2.5047	1.7883

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	108.129	C1	C2	H7	110.431
C1	C2	H8	110.431	C1	S4	H6	96.267
C2	C1	S4	108.129	C2	C1	H9	110.431
C2	C1	H10	110.431	C2	S3	H5	96.267
S3	C2	H7	109.369	S3	C2	H8	109.369
S4	C1	H9	109.369	S4	C1	H10	109.369
H7	C2	H8	109.091	H9	C1	H10	109.091

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

using model chemistry: PBEPBE/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	-0.167
2	C	-0.167
3	S	-0.161
4	S	-0.161
5	H	0.092
6	H	0.092
7	H	0.118
8	H	0.118
9	H	0.118
10	H	0.118

	x	y	z
x	8.532	-0.618	0.000
y	-0.618	13.089	0.000
z	0.000	0.000	6.786

<r²>	215.633
(<r²>)^1/2	14.684

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

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

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