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	hartrees
Energy at 0K	-874.136634
Energy at 298.15K	-874.142940
Nuclear repulsion energy	198.993723

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3287	2960	0.00
2	A_g	2673	2406	0.00
3	A_g	1647	1483	0.00
4	A_g	1482	1334	0.00
5	A_g	1186	1068	0.00
6	A_g	942	848	0.00
7	A_g	747	673	0.00
8	A_g	292	263	0.00
9	A_u	3373	3037	32.09
10	A_u	1253	1128	1.59
11	A_u	865	779	4.80
12	A_u	151	136	55.34
13	A_u	96	87	34.67
14	B_g	3353	3019	0.00
15	B_g	1434	1292	0.00
16	B_g	1075	968	0.00
17	B_g	152	136	0.00
18	B_u	3292	2964	40.24
19	B_u	2673	2407	57.94
20	B_u	1645	1481	9.36
21	B_u	1407	1267	68.61
22	B_u	941	847	8.28
23	B_u	709	638	29.92
24	B_u	215	193	11.75

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.762	0.000
C2	0.000	-0.762	0.000
S3	1.792	-1.349	0.000
S4	-1.792	1.349	0.000
H5	1.563	-2.681	0.000
H6	-1.563	2.681	0.000
H7	-0.486	-1.148	0.881
H8	-0.486	-1.148	-0.881
H9	0.486	1.148	0.881
H10	0.486	1.148	-0.881

	C1	C2	S3	S4	H5	H6	H7	H8	H9	H10
C1		1.5250	2.7693	1.8853	3.7817	2.4745	2.1595	2.1595	1.0774	1.0774
C2	1.5250		1.8853	2.7693	2.4745	3.7817	1.0774	1.0774	2.1595	2.1595
S3	2.7693	1.8853		4.4857	1.3518	5.2436	2.4504	2.4504	2.9525	2.9525
S4	1.8853	2.7693	4.4857		5.2436	1.3518	2.9525	2.9525	2.4504	2.4504
H5	3.7817	2.4745	1.3518	5.2436		6.2068	2.7061	2.7061	4.0744	4.0744
H6	2.4745	3.7817	5.2436	1.3518	6.2068		4.0744	4.0744	2.7061	2.7061
H7	2.1595	1.0774	2.4504	2.9525	2.7061	4.0744		1.7613	2.4940	3.0533
H8	2.1595	1.0774	2.4504	2.9525	2.7061	4.0744	1.7613		3.0533	2.4940
H9	1.0774	2.1595	2.9525	2.4504	4.0744	2.7061	2.4940	3.0533		1.7613
H10	1.0774	2.1595	2.9525	2.4504	4.0744	2.7061	3.0533	2.4940	1.7613

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	108.129	C1	C2	H7	110.985
C1	C2	H8	110.985	C1	S4	H6	98.368
C2	C1	S4	108.129	C2	C1	H9	110.985
C2	C1	H10	110.985	C2	S3	H5	98.368
S3	C2	H7	108.507	S3	C2	H8	108.507
S4	C1	H9	108.507	S4	C1	H10	108.507
H7	C2	H8	109.648	H9	C1	H10	109.648

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

using model chemistry: HF/SDD

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	-0.512
2	C	-0.512
3	S	-0.046
4	S	-0.046
5	H	0.082
6	H	0.082
7	H	0.238
8	H	0.238
9	H	0.238
10	H	0.238

	x	y	z
x	9.564	-2.416	0.000
y	-2.416	8.807	0.000
z	0.000	0.000	4.117

<r²>	222.925
(<r²>)^1/2	14.931

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

using model chemistry: HF/SDD

States and conformations

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