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	hartrees
Energy at 0K	-876.112052
Energy at 298.15K	-876.118176
Nuclear repulsion energy	201.524193

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3066	2959	0.00
2	A_g	2688	2594	0.00
3	A_g	1467	1416	0.00
4	A_g	1308	1262	0.00
5	A_g	1110	1072	0.00
6	A_g	895	864	0.00
7	A_g	741	715	0.00
8	A_g	278	269	0.00
9	A_u	3144	3034	9.95
10	A_u	1108	1070	4.75
11	A_u	778	751	3.76
12	A_u	145	140	26.24
13	A_u	81	78	24.33
14	B_g	3121	3012	0.00
15	B_g	1283	1238	0.00
16	B_g	952	919	0.00
17	B_g	151	146	0.00
18	B_u	3073	2965	24.26
19	B_u	2688	2594	9.15
20	B_u	1463	1412	4.65
21	B_u	1219	1176	40.47
22	B_u	886	855	1.58
23	B_u	721	696	8.09
24	B_u	198	191	6.96

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.760	0.000
C2	0.000	-0.760	0.000
S3	1.744	-1.344	0.000
S4	-1.744	1.344	0.000
H5	1.457	-2.670	0.000
H6	-1.457	2.670	0.000
H7	-0.513	-1.143	0.895
H8	-0.513	-1.143	-0.895
H9	0.513	1.143	0.895
H10	0.513	1.143	-0.895

	C1	C2	S3	S4	H5	H6	H7	H8	H9	H10
C1		1.5202	2.7332	1.8393	3.7268	2.4022	2.1649	2.1649	1.1005	1.1005
C2	1.5202		1.8393	2.7332	2.4022	3.7268	1.1005	1.1005	2.1649	2.1649
S3	2.7332	1.8393		4.4041	1.3565	5.1344	2.4363	2.4363	2.9162	2.9162
S4	1.8393	2.7332	4.4041		5.1344	1.3565	2.9162	2.9162	2.4363	2.4363
H5	3.7268	2.4022	1.3565	5.1344		6.0835	2.6483	2.6483	4.0290	4.0290
H6	2.4022	3.7268	5.1344	1.3565	6.0835		4.0290	4.0290	2.6483	2.6483
H7	2.1649	1.1005	2.4363	2.9162	2.6483	4.0290		1.7902	2.5059	3.0797
H8	2.1649	1.1005	2.4363	2.9162	2.6483	4.0290	1.7902		3.0797	2.5059
H9	1.1005	2.1649	2.9162	2.4363	4.0290	2.6483	2.5059	3.0797		1.7902
H10	1.1005	2.1649	2.9162	2.4363	4.0290	2.6483	3.0797	2.5059	1.7902

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	108.524	C1	C2	H7	110.367
C1	C2	H8	110.367	C1	S4	H6	96.300
C2	C1	S4	108.524	C2	C1	H9	110.367
C2	C1	H10	110.367	C2	S3	H5	96.300
S3	C2	H7	109.357	S3	C2	H8	109.357
S4	C1	H9	109.357	S4	C1	H10	109.357
H7	C2	H8	108.851	H9	C1	H10	108.851

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

using model chemistry: B3PW91/cc-pVDZ

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	-0.164
2	C	-0.164
3	S	-0.113
4	S	-0.113
5	H	0.097
6	H	0.097
7	H	0.090
8	H	0.090
9	H	0.090
10	H	0.090

<r²>	215.243
(<r²>)^1/2	14.671

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

using model chemistry: B3PW91/cc-pVDZ

States and conformations

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