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	hartrees
Energy at 0K	-98.947224
Energy at 298.15K	-98.953528
Nuclear repulsion energy	90.712470

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3288	2959	0.00
2	A_g	2715	2443	0.00
3	A_g	1648	1483	0.00
4	A_g	1483	1335	0.00
5	A_g	1184	1066	0.00
6	A_g	943	849	0.00
7	A_g	752	677	0.00
8	A_g	293	264	0.00
9	A_u	3375	3037	33.92
10	A_u	1253	1128	1.82
11	A_u	863	776	5.43
12	A_u	150	135	59.33
13	A_u	95	86	38.54
14	B_g	3355	3019	0.00
15	B_g	1434	1290	0.00
16	B_g	1074	967	0.00
17	B_g	151	136	0.00
18	B_u	3293	2963	41.64
19	B_u	2715	2443	57.50
20	B_u	1645	1480	9.36
21	B_u	1408	1267	70.81
22	B_u	939	845	9.59
23	B_u	714	642	28.09
24	B_u	215	194	12.64

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.763	0.000
C2	0.000	-0.763	0.000
S3	1.793	-1.352	0.000
S4	-1.793	1.352	0.000
H5	1.565	-2.685	0.000
H6	-1.565	2.685	0.000
H7	-0.486	-1.149	0.880
H8	-0.486	-1.149	-0.880
H9	0.486	1.149	0.880
H10	0.486	1.149	-0.880

	C1	C2	S3	S4	H5	H6	H7	H8	H9	H10
C1		1.5253	2.7721	1.8870	3.7862	2.4789	2.1601	2.1601	1.0775	1.0775
C2	1.5253		1.8870	2.7721	2.4789	3.7862	1.0775	1.0775	2.1601	2.1601
S3	2.7721	1.8870		4.4904	1.3522	5.2507	2.4516	2.4516	2.9555	2.9555
S4	1.8870	2.7721	4.4904		5.2507	1.3522	2.9555	2.9555	2.4516	2.4516
H5	3.7862	2.4789	1.3522	5.2507		6.2155	2.7100	2.7100	4.0788	4.0788
H6	2.4789	3.7862	5.2507	1.3522	6.2155		4.0788	4.0788	2.7100	2.7100
H7	2.1601	1.0775	2.4516	2.9555	2.7100	4.0788		1.7609	2.4953	3.0541
H8	2.1601	1.0775	2.4516	2.9555	2.7100	4.0788	1.7609		3.0541	2.4953
H9	1.0775	2.1601	2.9555	2.4516	4.0788	2.7100	2.4953	3.0541		1.7609
H10	1.0775	2.1601	2.9555	2.4516	4.0788	2.7100	3.0541	2.4953	1.7609

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	108.192	C1	C2	H7	111.007
C1	C2	H8	111.007	C1	S4	H6	98.517
C2	C1	S4	108.192	C2	C1	H9	111.007
C2	C1	H10	111.007	C2	S3	H5	98.517
S3	C2	H7	108.479	S3	C2	H8	108.479
S4	C1	H9	108.479	S4	C1	H10	108.479
H7	C2	H8	109.596	H9	C1	H10	109.596

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

using model chemistry: HF/LANL2DZ

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	-0.030
4	S	-0.030
5	H	0.069
6	H	0.069
7	H	0.236
8	H	0.236
9	H	0.236
10	H	0.236

	x	y	z
x	9.711	-2.431	0.000
y	-2.431	8.804	0.000
z	0.000	0.000	3.448

<r²>	121.708
(<r²>)^1/2	11.032

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

using model chemistry: HF/LANL2DZ

States and conformations

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