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	hartrees
Energy at 0K	-873.570074
Energy at 298.15K	-873.575936
Nuclear repulsion energy	199.486654

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3028	2967	0.00
2	A_g	2462	2412	0.00
3	A_g	1472	1442	0.00
4	A_g	1303	1277	0.00
5	A_g	1128	1105	0.00
6	A_g	845	828	0.00
7	A_g	702	688	0.00
8	A_g	272	266	0.00
9	A_u	3116	3052	6.05
10	A_u	1108	1085	4.71
11	A_u	791	775	8.24
12	A_u	120	117	10.84
13	A_u	56	55	76.56
14	B_g	3089	3026	0.00
15	B_g	1280	1254	0.00
16	B_g	954	935	0.00
17	B_g	106	104	0.00
18	B_u	3038	2977	13.06
19	B_u	2463	2413	68.74
20	B_u	1472	1442	12.64
21	B_u	1231	1206	40.00
22	B_u	821	804	6.67
23	B_u	688	674	11.95
24	B_u	190	186	13.63

Atom	x (Å)	y (Å)	z (Å)
C1	0.496	0.565	0.000
C2	-0.496	-0.565	0.000
S3	0.496	-2.166	0.000
S4	-0.496	2.166	0.000
H5	-0.598	-3.026	0.000
H6	0.598	3.026	0.000
H7	-1.131	-0.531	0.900
H8	-1.131	-0.531	-0.900
H9	1.131	0.531	0.900
H10	1.131	0.531	-0.900

	C1	C2	S3	S4	H5	H6	H7	H8	H9	H10
C1		1.5029	2.7307	1.8832	3.7531	2.4630	2.1580	2.1580	1.1023	1.1023
C2	1.5029		1.8832	2.7307	2.4630	3.7531	1.1023	1.1023	2.1580	2.1580
S3	2.7307	1.8832		4.4438	1.3907	5.1925	2.4754	2.4754	2.9135	2.9135
S4	1.8832	2.7307	4.4438		5.1925	1.3907	2.9135	2.9135	2.4754	2.4754
H5	3.7531	2.4630	1.3907	5.1925		6.1681	2.7050	2.7050	4.0557	4.0557
H6	2.4630	3.7531	5.1925	1.3907	6.1681		4.0557	4.0557	2.7050	2.7050
H7	2.1580	1.1023	2.4754	2.9135	2.7050	4.0557		1.8008	2.4985	3.0798
H8	2.1580	1.1023	2.4754	2.9135	2.7050	4.0557	1.8008		3.0798	2.4985
H9	1.1023	2.1580	2.9135	2.4754	4.0557	2.7050	2.4985	3.0798		1.8008
H10	1.1023	2.1580	2.9135	2.4754	4.0557	2.7050	3.0798	2.4985	1.8008

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	106.967	C1	C2	H7	110.923
C1	C2	H8	110.923	C1	S4	H6	96.420
C2	C1	S4	106.967	C2	C1	H9	110.923
C2	C1	H10	110.923	C2	S3	H5	96.420
S3	C2	H7	109.216	S3	C2	H8	109.216
S4	C1	H9	109.216	S4	C1	H10	109.216
H7	C2	H8	109.535	H9	C1	H10	109.535

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

using model chemistry: LSDA/6-31G

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	-0.545
2	C	-0.545
3	S	0.006
4	S	0.006
5	H	0.083
6	H	0.083
7	H	0.228
8	H	0.228
9	H	0.228
10	H	0.228

	x	y	z
x	7.238	-0.367	0.000
y	-0.367	11.483	0.000
z	0.000	0.000	5.209

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/6-31G

States and conformations

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