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	hartrees
Energy at 0K	-870.244031
Energy at 298.15K	-870.250042
HF Energy	-869.896454
Nuclear repulsion energy	195.838271

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3091	2996	0.00
2	A_g	2370	2297	0.00
3	A_g	1552	1505	0.00
4	A_g	1360	1318	0.00
5	A_g	1073	1040	0.00
6	A_g	850	824	0.00
7	A_g	685	664	0.00
8	A_g	269	260	0.00
9	A_u	3167	3070	8.63
10	A_u	1159	1124	1.53
11	A_u	793	768	4.55
12	A_u	129	125	36.26
13	A_u	90	87	34.53
14	B_g	3145	3048	0.00
15	B_g	1355	1314	0.00
16	B_g	960	931	0.00
17	B_g	138	134	0.00
18	B_u	3099	3004	12.52
19	B_u	2371	2298	75.42
20	B_u	1554	1506	9.22
21	B_u	1282	1243	53.11
22	B_u	854	828	10.03
23	B_u	648	628	11.01
24	B_u	195	189	9.89

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.767	0.000
C2	0.000	-0.767	0.000
S3	1.842	-1.341	0.000
S4	-1.842	1.341	0.000
H5	1.574	-2.697	0.000
H6	-1.574	2.697	0.000
H7	-0.484	-1.159	0.899
H8	-0.484	-1.159	-0.899
H9	0.484	1.159	0.899
H10	0.484	1.159	-0.899

	C1	C2	S3	S4	H5	H6	H7	H8	H9	H10
C1		1.5346	2.7993	1.9292	3.8052	2.4904	2.1799	2.1799	1.0938	1.0938
C2	1.5346		1.9292	2.7993	2.4904	3.8052	1.0938	1.0938	2.1799	2.1799
S3	2.7993	1.9292		4.5564	1.3827	5.2889	2.5007	2.5007	2.9829	2.9829
S4	1.9292	2.7993	4.5564		5.2889	1.3827	2.9829	2.9829	2.5007	2.5007
H5	3.8052	2.4904	1.3827	5.2889		6.2457	2.7226	2.7226	4.1064	4.1064
H6	2.4904	3.8052	5.2889	1.3827	6.2457		4.1064	4.1064	2.7226	2.7226
H7	2.1799	1.0938	2.5007	2.9829	2.7226	4.1064		1.7987	2.5113	3.0890
H8	2.1799	1.0938	2.5007	2.9829	2.7226	4.1064	1.7987		3.0890	2.5113
H9	1.0938	2.1799	2.9829	2.5007	4.1064	2.7226	2.5113	3.0890		1.7987
H10	1.0938	2.1799	2.9829	2.5007	4.1064	2.7226	3.0890	2.5113	1.7987

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	107.287	C1	C2	H7	110.960
C1	C2	H8	110.960	C1	S4	H6	96.114
C2	C1	S4	107.287	C2	C1	H9	110.960
C2	C1	H10	110.960	C2	S3	H5	96.114
S3	C2	H7	108.446	S3	C2	H8	108.446
S4	C1	H9	108.446	S4	C1	H10	108.446
H7	C2	H8	110.616	H9	C1	H10	110.616

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

using model chemistry: QCISD/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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All results from a given calculation for CH2SHCH2SH (1,2-Ethanedithiol)

using model chemistry: QCISD/3-21G

States and conformations

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