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	hartrees
Energy at 0K	-876.296445
Energy at 298.15K	-876.302501
HF Energy	-876.296445
Nuclear repulsion energy	202.005346

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3056	2941	0.00
2	A_g	2677	2577	0.00
3	A_g	1493	1437	0.00
4	A_g	1325	1275	0.00
5	A_g	1095	1054	0.00
6	A_g	886	853	0.00
7	A_g	733	705	0.00
8	A_g	276	266	0.00
9	A_u	3122	3005	8.50
10	A_u	1124	1082	5.45
11	A_u	781	751	3.06
12	A_u	137	132	15.43
13	A_u	68	66	24.53
14	B_g	3098	2982	0.00
15	B_g	1299	1251	0.00
16	B_g	968	932	0.00
17	B_g	138	133	0.00
18	B_u	3065	2951	24.56
19	B_u	2677	2577	5.96
20	B_u	1498	1442	5.92
21	B_u	1246	1199	41.51
22	B_u	892	858	1.73
23	B_u	703	677	6.61
24	B_u	199	192	6.34

Atom	x (Å)	y (Å)	z (Å)
C1	0.485	0.587	0.000
C2	-0.485	-0.587	0.000
S3	0.485	-2.143	0.000
S4	-0.485	2.143	0.000
H5	-0.565	-2.978	0.000
H6	0.565	2.978	0.000
H7	-1.117	-0.553	0.886
H8	-1.117	-0.553	-0.886
H9	1.117	0.553	0.886
H10	1.117	0.553	-0.886

	C1	C2	S3	S4	H5	H6	H7	H8	H9	H10
C1		1.5229	2.7294	1.8333	3.7166	2.3928	2.1565	2.1565	1.0886	1.0886
C2	1.5229		1.8333	2.7294	2.3928	3.7166	1.0886	1.0886	2.1565	2.1565
S3	2.7294	1.8333		4.3935	1.3419	5.1215	2.4241	2.4241	2.9070	2.9070
S4	1.8333	2.7294	4.3935		5.1215	1.3419	2.9070	2.9070	2.4241	2.4241
H5	3.7166	2.3928	1.3419	5.1215		6.0629	2.6402	2.6402	4.0105	4.0105
H6	2.3928	3.7166	5.1215	1.3419	6.0629		4.0105	4.0105	2.6402	2.6402
H7	2.1565	1.0886	2.4241	2.9070	2.6402	4.0105		1.7720	2.4923	3.0581
H8	2.1565	1.0886	2.4241	2.9070	2.6402	4.0105	1.7720		3.0581	2.4923
H9	1.0886	2.1565	2.9070	2.4241	4.0105	2.6402	2.4923	3.0581		1.7720
H10	1.0886	2.1565	2.9070	2.4241	4.0105	2.6402	3.0581	2.4923	1.7720

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	108.477	C1	C2	H7	110.226
C1	C2	H8	110.226	C1	S4	H6	96.577
C2	C1	S4	108.477	C2	C1	H9	110.226
C2	C1	H10	110.226	C2	S3	H5	96.577
S3	C2	H7	109.467	S3	C2	H8	109.467
S4	C1	H9	109.467	S4	C1	H10	109.467
H7	C2	H8	108.961	H9	C1	H10	108.961

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

using model chemistry: B3LYP/Def2TZVPP

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	-0.146
2	C	-0.146
3	S	-0.184
4	S	-0.184
5	H	0.099
6	H	0.099
7	H	0.116
8	H	0.116
9	H	0.116
10	H	0.116

	x	y	z
x	8.402	-0.719	0.000
y	-0.719	12.805	0.000
z	0.000	0.000	6.910

<r²>	215.403
(<r²>)^1/2	14.677

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

using model chemistry: B3LYP/Def2TZVPP

States and conformations

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