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	hartrees
Energy at 0K	-874.339891
Energy at 298.15K	-874.346329
HF Energy	-874.339891
Nuclear repulsion energy	203.231404

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3208	2908	0.00
2	A_g	2858	2591	0.00
3	A_g	1617	1466	0.00
4	A_g	1462	1325	0.00
5	A_g	1173	1063	0.00
6	A_g	972	881	0.00
7	A_g	788	714	0.00
8	A_g	301	273	0.00
9	A_u	3275	2968	13.61
10	A_u	1220	1106	4.38
11	A_u	832	754	2.05
12	A_u	171	155	29.47
13	A_u	90	81	20.27
14	B_g	3251	2947	0.00
15	B_g	1408	1276	0.00
16	B_g	1053	955	0.00
17	B_g	180	163	0.00
18	B_u	3216	2915	33.65
19	B_u	2858	2591	7.08
20	B_u	1619	1468	6.91
21	B_u	1360	1233	54.14
22	B_u	973	882	3.51
23	B_u	774	702	11.04
24	B_u	217	197	7.36

Atom	x (Å)	y (Å)	z (Å)
C1	0.481	0.589	0.000
C2	-0.481	-0.589	0.000
S3	0.481	-2.135	0.000
S4	-0.481	2.135	0.000
H5	-0.540	-2.981	0.000
H6	0.540	2.981	0.000
H7	-1.108	-0.561	0.879
H8	-1.108	-0.561	-0.879
H9	1.108	0.561	0.879
H10	1.108	0.561	-0.879

	C1	C2	S3	S4	H5	H6	H7	H8	H9	H10
C1		1.5215	2.7240	1.8210	3.7130	2.3922	2.1494	2.1494	1.0796	1.0796
C2	1.5215		1.8210	2.7240	2.3922	3.7130	1.0796	1.0796	2.1494	2.1494
S3	2.7240	1.8210		4.3769	1.3263	5.1158	2.4032	2.4032	2.9037	2.9037
S4	1.8210	2.7240	4.3769		5.1158	1.3263	2.9037	2.9037	2.4032	2.4032
H5	3.7130	2.3922	1.3263	5.1158		6.0583	2.6361	2.6361	4.0038	4.0038
H6	2.3922	3.7130	5.1158	1.3263	6.0583		4.0038	4.0038	2.6361	2.6361
H7	2.1494	1.0796	2.4032	2.9037	2.6361	4.0038		1.7573	2.4835	3.0424
H8	2.1494	1.0796	2.4032	2.9037	2.6361	4.0038	1.7573		3.0424	2.4835
H9	1.0796	2.1494	2.9037	2.4032	4.0038	2.6361	2.4835	3.0424		1.7573
H10	1.0796	2.1494	2.9037	2.4032	4.0038	2.6361	3.0424	2.4835	1.7573

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	108.839	C1	C2	H7	110.298
C1	C2	H8	110.298	C1	S4	H6	97.700
C2	C1	S4	108.839	C2	C1	H9	110.298
C2	C1	H10	110.298	C2	S3	H5	97.700
S3	C2	H7	109.213	S3	C2	H8	109.213
S4	C1	H9	109.213	S4	C1	H10	109.213
H7	C2	H8	108.959	H9	C1	H10	108.959

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

using model chemistry: HF/Def2TZVPP

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	-0.088
2	C	-0.088
3	S	-0.136
4	S	-0.136
5	H	0.063
6	H	0.063
7	H	0.081
8	H	0.081
9	H	0.081
10	H	0.081

	x	y	z
x	7.979	-0.737	0.000
y	-0.737	11.981	0.000
z	0.000	0.000	6.623

<r²>	213.687
(<r²>)^1/2	14.618

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

using model chemistry: HF/Def2TZVPP

States and conformations

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