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	hartrees
Energy at 0K	-866.272878
Energy at 298.15K	-866.278690
Nuclear repulsion energy	197.834131

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3187	2948	0.00
2	A_g	2834	2622	0.00
3	A_g	1627	1506	0.00
4	A_g	1417	1311	0.00
5	A_g	1148	1062	0.00
6	A_g	978	905	0.00
7	A_g	810	750	0.00
8	A_g	283	261	0.00
9	A_u	3303	3056	21.51
10	A_u	1186	1097	0.01
11	A_u	800	740	1.98
12	A_u	104	97	5.34
13	A_u	73	68	17.53
14	B_g	3285	3039	0.00
15	B_g	1361	1259	0.00
16	B_g	1012	936	0.00
17	B_g	119	110	0.00
18	B_u	3195	2956	13.80
19	B_u	2835	2623	67.53
20	B_u	1642	1519	2.12
21	B_u	1322	1223	45.55
22	B_u	1004	929	9.03
23	B_u	812	752	0.74
24	B_u	198	183	3.12

Atom	x (Å)	y (Å)	z (Å)
C1	0.488	0.616	0.000
C2	-0.488	-0.616	0.000
S3	0.488	-2.198	0.000
S4	-0.488	2.198	0.000
H5	-0.638	-2.990	0.000
H6	0.638	2.990	0.000
H7	-1.146	-0.562	0.897
H8	-1.146	-0.562	-0.897
H9	1.146	0.562	0.897
H10	1.146	0.562	-0.897

	C1	C2	S3	S4	H5	H6	H7	H8	H9	H10
C1		1.5723	2.8142	1.8585	3.7776	2.3780	2.2057	2.2057	1.1143	1.1143
C2	1.5723		1.8585	2.8142	2.3780	3.7776	1.1143	1.1143	2.2057	2.2057
S3	2.8142	1.8585		4.5027	1.3763	5.1896	2.4805	2.4805	2.9757	2.9757
S4	1.8585	2.8142	4.5027		5.1896	1.3763	2.9757	2.9757	2.4805	2.4805
H5	3.7776	2.3780	1.3763	5.1896		6.1137	2.6377	2.6377	4.0745	4.0745
H6	2.3780	3.7776	5.1896	1.3763	6.1137		4.0745	4.0745	2.6377	2.6377
H7	2.2057	1.1143	2.4805	2.9757	2.6377	4.0745		1.7948	2.5535	3.1211
H8	2.2057	1.1143	2.4805	2.9757	2.6377	4.0745	1.7948		3.1211	2.5535
H9	1.1143	2.2057	2.9757	2.4805	4.0745	2.6377	2.5535	3.1211		1.7948
H10	1.1143	2.2057	2.9757	2.4805	4.0745	2.6377	3.1211	2.5535	1.7948

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	109.941	C1	C2	H7	109.179
C1	C2	H8	109.179	C1	S4	H6	93.434
C2	C1	S4	109.941	C2	C1	H9	109.179
C2	C1	H10	109.179	C2	S3	H5	93.434
S3	C2	H7	110.601	S3	C2	H8	110.601
S4	C1	H9	110.601	S4	C1	H10	110.601
H7	C2	H8	107.284	H9	C1	H10	107.284

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

using model chemistry: BLYP/STO-3G

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	-0.209
2	C	-0.209
3	S	0.094
4	S	0.094
5	H	-0.027
6	H	-0.027
7	H	0.071
8	H	0.071
9	H	0.071
10	H	0.071

	x	y	z
x	3.687	-0.012	0.000
y	-0.012	6.189	0.000
z	0.000	0.000	1.829

<r²>	220.426
(<r²>)^1/2	14.847

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

using model chemistry: BLYP/STO-3G

States and conformations

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