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	hartrees
Energy at 0K	-35.129038
Energy at 298.15K	-35.134952
Nuclear repulsion energy	64.219716

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3047	2970	0.00
2	A_g	2478	2415	0.00
3	A_g	1504	1465	0.00
4	A_g	1331	1297	0.00
5	A_g	1095	1067	0.00
6	A_g	844	823	0.00
7	A_g	685	668	0.00
8	A_g	263	256	0.00
9	A_u	3140	3060	22.75
10	A_u	1124	1095	4.70
11	A_u	792	772	6.29
12	A_u	116	113	17.09
13	A_u	78	76	50.78
14	B_g	3114	3034	0.00
15	B_g	1300	1267	0.00
16	B_g	968	944	0.00
17	B_g	110	107	0.00
18	B_u	3053	2975	35.66
19	B_u	2479	2416	67.41
20	B_u	1507	1469	6.25
21	B_u	1260	1228	73.85
22	B_u	835	813	5.31
23	B_u	654	637	19.46
24	B_u	188	183	10.77

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.767	0.000
C2	0.000	-0.767	0.000
S3	1.833	-1.352	0.000
S4	-1.833	1.352	0.000
H5	1.556	-2.716	0.000
H6	-1.556	2.716	0.000
H7	-0.486	-1.163	0.896
H8	-0.486	-1.163	-0.896
H9	0.486	1.163	0.896
H10	0.486	1.163	-0.896

	C1	C2	S3	S4	H5	H6	H7	H8	H9	H10
C1		1.5350	2.8024	1.9243	3.8155	2.4938	2.1828	2.1828	1.0934	1.0934
C2	1.5350		1.9243	2.8024	2.4938	3.8155	1.0934	1.0934	2.1828	2.1828
S3	2.8024	1.9243		4.5560	1.3923	5.2952	2.4938	2.4938	2.9902	2.9902
S4	1.9243	2.8024	4.5560		5.2952	1.3923	2.9902	2.9902	2.4938	2.4938
H5	3.8155	2.4938	1.3923	5.2952		6.2609	2.7180	2.7180	4.1224	4.1224
H6	2.4938	3.8155	5.2952	1.3923	6.2609		4.1224	4.1224	2.7180	2.7180
H7	2.1828	1.0934	2.4938	2.9902	2.7180	4.1224		1.7924	2.5202	3.0926
H8	2.1828	1.0934	2.4938	2.9902	2.7180	4.1224	1.7924		3.0926	2.5202
H9	1.0934	2.1828	2.9902	2.4938	4.1224	2.7180	2.5202	3.0926		1.7924
H10	1.0934	2.1828	2.9902	2.4938	4.1224	2.7180	3.0926	2.5202	1.7924

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	107.684	C1	C2	H7	111.182
C1	C2	H8	111.182	C1	S4	H6	96.188
C2	C1	S4	107.684	C2	C1	H9	111.182
C2	C1	H10	111.182	C2	S3	H5	96.188
S3	C2	H7	108.289	S3	C2	H8	108.289
S4	C1	H9	108.289	S4	C1	H10	108.289
H7	C2	H8	110.096	H9	C1	H10	110.096

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

using model chemistry: B3LYP/CEP-121G

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	-0.506
2	C	-0.506
3	S	0.052
4	S	0.052
5	H	0.052
6	H	0.052
7	H	0.202
8	H	0.202
9	H	0.202
10	H	0.202

	x	y	z
x	10.853	-2.569	0.000
y	-2.569	10.005	0.000
z	0.000	0.000	5.880

<r²>	121.306
(<r²>)^1/2	11.014

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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