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	hartrees
Energy at 0K	-876.126909
Energy at 298.15K	-876.132914
Nuclear repulsion energy	197.240473

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3103	2983	0.00
2	A_g	2496	2400	0.00
3	A_g	1510	1452	0.00
4	A_g	1348	1295	0.00
5	A_g	1112	1069	0.00
6	A_g	862	829	0.00
7	A_g	698	671	0.00
8	A_g	268	258	0.00
9	A_u	3194	3070	30.95
10	A_u	1143	1099	2.19
11	A_u	808	777	9.18
12	A_u	134	129	38.91
13	A_u	87	84	35.40
14	B_g	3168	3046	0.00
15	B_g	1313	1262	0.00
16	B_g	981	943	0.00
17	B_g	129	124	0.00
18	B_u	3110	2990	31.37
19	B_u	2497	2400	68.16
20	B_u	1511	1452	8.65
21	B_u	1286	1236	44.99
22	B_u	864	831	4.09
23	B_u	656	631	17.35
24	B_u	197	189	10.38

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.764	0.000
C2	0.000	-0.764	0.000
S3	1.816	-1.346	0.000
S4	-1.816	1.346	0.000
H5	1.549	-2.695	0.000
H6	-1.549	2.695	0.000
H7	-0.489	-1.157	0.895
H8	-0.489	-1.157	-0.895
H9	0.489	1.157	0.895
H10	0.489	1.157	-0.895

	C1	C2	S3	S4	H5	H6	H7	H8	H9	H10
C1		1.5289	2.7843	1.9066	3.7901	2.4747	2.1752	2.1752	1.0930	1.0930
C2	1.5289		1.9066	2.7843	2.4747	3.7901	1.0930	1.0930	2.1752	2.1752
S3	2.7843	1.9066		4.5208	1.3746	5.2583	2.4799	2.4799	2.9709	2.9709
S4	1.9066	2.7843	4.5208		5.2583	1.3746	2.9709	2.9709	2.4799	2.4799
H5	3.7901	2.4747	1.3746	5.2583		6.2161	2.7055	2.7055	4.0936	4.0936
H6	2.4747	3.7901	5.2583	1.3746	6.2161		4.0936	4.0936	2.7055	2.7055
H7	2.1752	1.0930	2.4799	2.9709	2.7055	4.0936		1.7905	2.5118	3.0846
H8	2.1752	1.0930	2.4799	2.9709	2.7055	4.0936	1.7905		3.0846	2.5118
H9	1.0930	2.1752	2.9709	2.4799	4.0936	2.7055	2.5118	3.0846		1.7905
H10	1.0930	2.1752	2.9709	2.4799	4.0936	2.7055	3.0846	2.5118	1.7905

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	107.771	C1	C2	H7	111.031
C1	C2	H8	111.031	C1	S4	H6	96.565
C2	C1	S4	107.771	C2	C1	H9	111.031
C2	C1	H10	111.031	C2	S3	H5	96.565
S3	C2	H7	108.463	S3	C2	H8	108.463
S4	C1	H9	108.463	S4	C1	H10	108.463
H7	C2	H8	109.984	H9	C1	H10	109.984

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

using model chemistry: B3LYP/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	-0.570
2	C	-0.570
3	S	-0.026
4	S	-0.026
5	H	0.088
6	H	0.088
7	H	0.254
8	H	0.254
9	H	0.254
10	H	0.254

	x	y	z
x	9.724	-2.328	0.000
y	-2.328	9.001	0.000
z	0.000	0.000	4.263

<r²>	225.039
(<r²>)^1/2	15.001

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

using model chemistry: B3LYP/SDD

States and conformations

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