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	hartrees
Energy at 0K	-34.236698
Energy at 298.15K	-34.243002
Nuclear repulsion energy	64.961645

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3232	2949	0.00
2	A_g	2693	2458	0.00
3	A_g	1628	1486	0.00
4	A_g	1466	1338	0.00
5	A_g	1178	1075	0.00
6	A_g	934	853	0.00
7	A_g	745	680	0.00
8	A_g	290	265	0.00
9	A_u	3324	3034	22.34
10	A_u	1234	1126	3.18
11	A_u	851	776	3.45
12	A_u	144	131	52.16
13	A_u	95	87	36.91
14	B_g	3302	3013	0.00
15	B_g	1415	1291	0.00
16	B_g	1067	974	0.00
17	B_g	149	136	0.00
18	B_u	3235	2952	38.86
19	B_u	2694	2458	44.18
20	B_u	1628	1486	7.32
21	B_u	1382	1261	98.31
22	B_u	917	836	10.63
23	B_u	721	658	31.32
24	B_u	207	189	12.53

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.765	0.000
C2	0.000	-0.765	0.000
S3	1.800	-1.351	0.000
S4	-1.800	1.351	0.000
H5	1.560	-2.696	0.000
H6	-1.560	2.696	0.000
H7	-0.484	-1.153	0.884
H8	-0.484	-1.153	-0.884
H9	0.484	1.153	0.884
H10	0.484	1.153	-0.884

	C1	C2	S3	S4	H5	H6	H7	H8	H9	H10
C1		1.5291	2.7778	1.8931	3.7957	2.4826	2.1662	2.1662	1.0800	1.0800
C2	1.5291		1.8931	2.7778	2.4826	3.7957	1.0800	1.0800	2.1662	2.1662
S3	2.7778	1.8931		4.5014	1.3655	5.2600	2.4572	2.4572	2.9637	2.9637
S4	1.8931	2.7778	4.5014		5.2600	1.3655	2.9637	2.9637	2.4572	2.4572
H5	3.7957	2.4826	1.3655	5.2600		6.2292	2.7094	2.7094	4.0928	4.0928
H6	2.4826	3.7957	5.2600	1.3655	6.2292		4.0928	4.0928	2.7094	2.7094
H7	2.1662	1.0800	2.4572	2.9637	2.7094	4.0928		1.7676	2.5012	3.0627
H8	2.1662	1.0800	2.4572	2.9637	2.7094	4.0928	1.7676		3.0627	2.5012
H9	1.0800	2.1662	2.9637	2.4572	4.0928	2.7094	2.5012	3.0627		1.7676
H10	1.0800	2.1662	2.9637	2.4572	4.0928	2.7094	3.0627	2.5012	1.7676

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	108.055	C1	C2	H7	111.080
C1	C2	H8	111.080	C1	S4	H6	97.949
C2	C1	S4	108.055	C2	C1	H9	111.080
C2	C1	H10	111.080	C2	S3	H5	97.949
S3	C2	H7	108.349	S3	C2	H8	108.349
S4	C1	H9	108.349	S4	C1	H10	108.349
H7	C2	H8	109.828	H9	C1	H10	109.828

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

using model chemistry: HF/CEP-121G

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	-0.489
2	C	-0.489
3	S	0.040
4	S	0.040
5	H	0.057
6	H	0.057
7	H	0.196
8	H	0.196
9	H	0.196
10	H	0.196

	x	y	z
x	10.253	-2.483	0.000
y	-2.483	9.390	0.000
z	0.000	0.000	5.559

<r²>	119.706
(<r²>)^1/2	10.941

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

using model chemistry: HF/CEP-121G

States and conformations

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