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	hartrees
Energy at 0K	-874.350414
Energy at 298.15K	-874.356824
HF Energy	-874.350414
Nuclear repulsion energy	202.922276

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3207	2901	0.00
2	A_g	2853	2581	0.00
3	A_g	1617	1463	0.00
4	A_g	1461	1322	0.00
5	A_g	1171	1060	0.00
6	A_g	968	876	0.00
7	A_g	784	710	0.00
8	A_g	301	272	0.00
9	A_u	3273	2961	9.00
10	A_u	1220	1104	3.31
11	A_u	831	752	2.18
12	A_u	167	151	25.36
13	A_u	90	82	20.16
14	B_g	3250	2940	0.00
15	B_g	1408	1274	0.00
16	B_g	1053	952	0.00
17	B_g	173	157	0.00
18	B_u	3215	2908	30.53
19	B_u	2853	2581	4.65
20	B_u	1619	1465	7.41
21	B_u	1360	1230	55.18
22	B_u	967	875	3.40
23	B_u	771	697	12.68
24	B_u	216	195	7.37

Atom	x (Å)	y (Å)	z (Å)
C1	0.482	0.588	0.000
C2	-0.482	-0.588	0.000
S3	0.482	-2.139	0.000
S4	-0.482	2.139	0.000
H5	-0.543	-2.985	0.000
H6	0.543	2.985	0.000
H7	-1.108	-0.560	0.879
H8	-1.108	-0.560	-0.879
H9	1.108	0.560	0.879
H10	1.108	0.560	-0.879

	C1	C2	S3	S4	H5	H6	H7	H8	H9	H10
C1		1.5211	2.7273	1.8255	3.7178	2.3978	2.1495	2.1495	1.0795	1.0795
C2	1.5211		1.8255	2.7273	2.3978	3.7178	1.0795	1.0795	2.1495	2.1495
S3	2.7273	1.8255		4.3849	1.3291	5.1246	2.4066	2.4066	2.9070	2.9070
S4	1.8255	2.7273	4.3849		5.1246	1.3291	2.9070	2.9070	2.4066	2.4066
H5	3.7178	2.3978	1.3291	5.1246		6.0687	2.6405	2.6405	4.0089	4.0089
H6	2.3978	3.7178	5.1246	1.3291	6.0687		4.0089	4.0089	2.6405	2.6405
H7	2.1495	1.0795	2.4066	2.9070	2.6405	4.0089		1.7573	2.4838	3.0426
H8	2.1495	1.0795	2.4066	2.9070	2.6405	4.0089	1.7573		3.0426	2.4838
H9	1.0795	2.1495	2.9070	2.4066	4.0089	2.6405	2.4838	3.0426		1.7573
H10	1.0795	2.1495	2.9070	2.4066	4.0089	2.6405	3.0426	2.4838	1.7573

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	108.825	C1	C2	H7	110.339
C1	C2	H8	110.339	C1	S4	H6	97.704
C2	C1	S4	108.825	C2	C1	H9	110.339
C2	C1	H10	110.339	C2	S3	H5	97.704
S3	C2	H7	109.170	S3	C2	H8	109.170
S4	C1	H9	109.170	S4	C1	H10	109.170
H7	C2	H8	108.973	H9	C1	H10	108.973

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

using model chemistry: HF/daug-cc-pVTZ

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	-0.589
2	C	-0.589
3	S	-0.458
4	S	-0.458
5	H	0.048
6	H	0.048
7	H	0.499
8	H	0.499
9	H	0.499
10	H	0.499

	x	y	z
x	8.811	-0.740	0.000
y	-0.740	12.800	0.000
z	0.000	0.000	8.322

<r²>	214.458
(<r²>)^1/2	14.644

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

using model chemistry: HF/daug-cc-pVTZ

States and conformations

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