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	hartrees
Energy at 0K	-875.820424
Energy at 298.15K	-875.826586
Nuclear repulsion energy	202.594702

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3099	2947	0.00
2	A_g	2735	2601	0.00
3	A_g	1519	1444	0.00
4	A_g	1364	1297	0.00
5	A_g	1127	1072	0.00
6	A_g	917	872	0.00
7	A_g	756	719	0.00
8	A_g	283	269	0.00
9	A_u	3173	3018	9.47
10	A_u	1155	1098	5.21
11	A_u	793	754	4.25
12	A_u	147	140	26.58
13	A_u	81	77	35.63
14	B_g	3151	2997	0.00
15	B_g	1321	1256	0.00
16	B_g	991	942	0.00
17	B_g	152	144	0.00
18	B_u	3107	2955	25.27
19	B_u	2736	2602	34.17
20	B_u	1519	1445	6.30
21	B_u	1271	1209	56.12
22	B_u	908	863	5.44
23	B_u	742	706	7.11
24	B_u	202	192	8.96

Atom	x (Å)	y (Å)	z (Å)
C1	0.473	0.594	0.000
C2	-0.473	-0.594	0.000
S3	0.473	-1.965	0.000
S4	-0.473	1.965	0.000
H5	-0.325	-2.650	0.000
H6	0.325	2.650	0.000
H7	-1.114	-0.536	0.889
H8	-1.114	-0.536	-0.889
H9	1.114	0.536	0.889
H10	1.114	0.536	-0.889

	C1	C2	S3	S4	H5	H6	H7	H8	H9	H10
C1		1.5197	2.5592	1.6656	3.3413	2.0610	2.1421	2.1421	1.0979	1.0979
C2	1.5197		1.6656	2.5592	2.0610	3.3413	1.0979	1.0979	2.1421	2.1421
S3	2.5592	1.6656		4.0420	1.0525	4.6172	2.3140	2.3140	2.7301	2.7301
S4	1.6656	2.5592	4.0420		4.6172	1.0525	2.7301	2.7301	2.3140	2.3140
H5	3.3413	2.0610	1.0525	4.6172		5.3399	2.4258	2.4258	3.6072	3.6072
H6	2.0610	3.3413	4.6172	1.0525	5.3399		3.6072	3.6072	2.4258	2.4258
H7	2.1421	1.0979	2.3140	2.7301	2.4258	3.6072		1.7787	2.4728	3.0460
H8	2.1421	1.0979	2.3140	2.7301	2.4258	3.6072	1.7787		3.0460	2.4728
H9	1.0979	2.1421	2.7301	2.3140	3.6072	2.4258	2.4728	3.0460		1.7787
H10	1.0979	2.1421	2.7301	2.3140	3.6072	2.4258	3.0460	2.4728	1.7787

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	106.830	C1	C2	H7	108.771
C1	C2	H8	108.771	C1	S4	H6	95.987
C2	C1	S4	106.830	C2	C1	H9	108.771
C2	C1	H10	108.771	C2	S3	H5	95.987
S3	C2	H7	112.087	S3	C2	H8	112.087
S4	C1	H9	112.087	S4	C1	H10	112.087
H7	C2	H8	108.203	H9	C1	H10	108.203

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

using model chemistry: HSEh1PBE/6-31G*

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	-0.483
2	C	-0.483
3	S	-0.076
4	S	-0.076
5	H	0.115
6	H	0.115
7	H	0.222
8	H	0.222
9	H	0.222
10	H	0.222

	x	y	z
x	7.010	-0.472	0.000
y	-0.472	10.784	0.000
z	0.000	0.000	5.633

<r²>	213.427
(<r²>)^1/2	14.609

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

using model chemistry: HSEh1PBE/6-31G*

States and conformations

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