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	hartrees
Energy at 0K	-869.304203
Energy at 298.15K	-869.310136
Nuclear repulsion energy	199.614827

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3027	2978	0.00
2	A_g	2407	2368	0.00
3	A_g	1475	1451	0.00
4	A_g	1295	1274	0.00
5	A_g	1106	1088	0.00
6	A_g	848	834	0.00
7	A_g	705	693	0.00
8	A_g	276	272	0.00
9	A_u	3114	3063	2.36
10	A_u	1120	1101	3.34
11	A_u	783	771	9.32
12	A_u	123	121	18.67
13	A_u	67	66	70.43
14	B_g	3087	3036	0.00
15	B_g	1301	1280	0.00
16	B_g	926	911	0.00
17	B_g	119	117	0.00
18	B_u	3039	2989	6.79
19	B_u	2409	2369	43.17
20	B_u	1475	1450	16.98
21	B_u	1227	1207	35.29
22	B_u	833	820	6.59
23	B_u	686	675	12.57
24	B_u	195	192	12.77

Atom	x (Å)	y (Å)	z (Å)
C1	0.501	0.563	0.000
C2	-0.501	-0.563	0.000
S3	0.501	-2.160	0.000
S4	-0.501	2.160	0.000
H5	-0.592	-3.017	0.000
H6	0.592	3.017	0.000
H7	-1.128	-0.527	0.905
H8	-1.128	-0.527	-0.905
H9	1.128	0.527	0.905
H10	1.128	0.527	-0.905

	C1	C2	S3	S4	H5	H6	H7	H8	H9	H10
C1		1.5064	2.7230	1.8858	3.7427	2.4562	2.1585	2.1585	1.1018	1.1018
C2	1.5064		1.8858	2.7230	2.4562	3.7427	1.1018	1.1018	2.1585	2.1585
S3	2.7230	1.8858		4.4354	1.3883	5.1783	2.4780	2.4780	2.9042	2.9042
S4	1.8858	2.7230	4.4354		5.1783	1.3883	2.9042	2.9042	2.4780	2.4780
H5	3.7427	2.4562	1.3883	5.1783		6.1492	2.7033	2.7033	4.0419	4.0419
H6	2.4562	3.7427	5.1783	1.3883	6.1492		4.0419	4.0419	2.7033	2.7033
H7	2.1585	1.1018	2.4780	2.9042	2.7033	4.0419		1.8100	2.4901	3.0785
H8	2.1585	1.1018	2.4780	2.9042	2.7033	4.0419	1.8100		3.0785	2.4901
H9	1.1018	2.1585	2.9042	2.4780	4.0419	2.7033	2.4901	3.0785		1.8100
H10	1.1018	2.1585	2.9042	2.4780	4.0419	2.7033	3.0785	2.4901	1.8100

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	106.250	C1	C2	H7	110.753
C1	C2	H8	110.753	C1	S4	H6	96.021
C2	C1	S4	106.250	C2	C1	H9	110.753
C2	C1	H10	110.753	C2	S3	H5	96.021
S3	C2	H7	109.261	S3	C2	H8	109.261
S4	C1	H9	109.261	S4	C1	H10	109.261
H7	C2	H8	110.455	H9	C1	H10	110.455

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

using model chemistry: LSDA/3-21G

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	-0.671
2	C	-0.671
3	S	0.010
4	S	0.010
5	H	0.111
6	H	0.111
7	H	0.275
8	H	0.275
9	H	0.275
10	H	0.275

	x	y	z
x	6.908	-0.293	0.000
y	-0.293	11.101	0.000
z	0.000	0.000	4.469

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/3-21G

States and conformations

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