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	hartrees
Energy at 0K	-876.246146
Energy at 298.15K	-876.252187
HF Energy	-876.246146
Nuclear repulsion energy	201.785065

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2996	2957	0.00
2	A_g	2639	2605	0.00
3	A_g	1460	1441	0.00
4	A_g	1290	1273	0.00
5	A_g	1073	1059	0.00
6	A_g	863	851	0.00
7	A_g	720	710	0.00
8	A_g	272	268	0.00
9	A_u	3066	3026	8.03
10	A_u	1101	1087	4.66
11	A_u	763	753	2.97
12	A_u	146	144	17.91
13	A_u	73	72	17.46
14	B_g	3041	3002	0.00
15	B_g	1271	1254	0.00
16	B_g	948	935	0.00
17	B_g	145	143	0.00
18	B_u	3005	2966	27.43
19	B_u	2639	2605	5.53
20	B_u	1465	1446	5.80
21	B_u	1216	1200	41.47
22	B_u	877	865	1.88
23	B_u	683	674	7.39
24	B_u	197	194	5.95

Atom	x (Å)	y (Å)	z (Å)
C1	0.487	0.586	0.000
C2	-0.487	-0.586	0.000
S3	0.487	-2.146	0.000
S4	-0.487	2.146	0.000
H5	-0.567	-2.982	0.000
H6	0.567	2.982	0.000
H7	-1.121	-0.555	0.891
H8	-1.121	-0.555	-0.891
H9	1.121	0.555	0.891
H10	1.121	0.555	-0.891

	C1	C2	S3	S4	H5	H6	H7	H8	H9	H10
C1		1.5250	2.7320	1.8389	3.7207	2.3968	2.1637	2.1637	1.0931	1.0931
C2	1.5250		1.8389	2.7320	2.3968	3.7207	1.0931	1.0931	2.1637	2.1637
S3	2.7320	1.8389		4.4006	1.3455	5.1281	2.4306	2.4306	2.9135	2.9135
S4	1.8389	2.7320	4.4006		5.1281	1.3455	2.9135	2.9135	2.4306	2.4306
H5	3.7207	2.3968	1.3455	5.1281		6.0705	2.6435	2.6435	4.0188	4.0188
H6	2.3968	3.7207	5.1281	1.3455	6.0705		4.0188	4.0188	2.6435	2.6435
H7	2.1637	1.0931	2.4306	2.9135	2.6435	4.0188		1.7810	2.5011	3.0704
H8	2.1637	1.0931	2.4306	2.9135	2.6435	4.0188	1.7810		3.0704	2.5011
H9	1.0931	2.1637	2.9135	2.4306	4.0188	2.6435	2.5011	3.0704		1.7810
H10	1.0931	2.1637	2.9135	2.4306	4.0188	2.6435	3.0704	2.5011	1.7810

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	108.175	C1	C2	H7	110.286
C1	C2	H8	110.286	C1	S4	H6	96.227
C2	C1	S4	108.175	C2	C1	H9	110.286
C2	C1	H10	110.286	C2	S3	H5	96.227
S3	C2	H7	109.498	S3	C2	H8	109.498
S4	C1	H9	109.498	S4	C1	H10	109.498
H7	C2	H8	109.082	H9	C1	H10	109.082

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

using model chemistry: B97D3/6-311+G(3df,2p)

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	-0.139
2	C	-0.139
3	S	-0.357
4	S	-0.357
5	H	0.154
6	H	0.154
7	H	0.171
8	H	0.171
9	H	0.171
10	H	0.171

	x	y	z
x	9.166	-0.838	0.000
y	-0.838	13.767	0.000
z	0.000	0.000	8.877

<r²>	215.557
(<r²>)^1/2	14.682

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

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

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