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	hartrees
Energy at 0K	-875.799718
Energy at 298.15K	-875.805664
HF Energy	-875.799718
Nuclear repulsion energy	201.930651

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2986	2950	0.00
2	A_g	2623	2591	0.00
3	A_g	1436	1419	0.00
4	A_g	1267	1252	0.00
5	A_g	1074	1061	0.00
6	A_g	864	853	0.00
7	A_g	721	713	0.00
8	A_g	269	266	0.00
9	A_u	3056	3019	7.19
10	A_u	1080	1067	6.02
11	A_u	756	747	3.35
12	A_u	134	132	14.83
13	A_u	63	63	24.36
14	B_g	3032	2995	0.00
15	B_g	1251	1236	0.00
16	B_g	932	920	0.00
17	B_g	132	130	0.00
18	B_u	2997	2960	23.36
19	B_u	2624	2592	4.52
20	B_u	1441	1423	5.87
21	B_u	1190	1176	36.24
22	B_u	859	849	1.14
23	B_u	699	690	5.28
24	B_u	190	188	6.23

Atom	x (Å)	y (Å)	z (Å)
C1	0.488	0.585	0.000
C2	-0.488	-0.585	0.000
S3	0.488	-2.137	0.000
S4	-0.488	2.137	0.000
H5	-0.574	-2.974	0.000
H6	0.574	2.974	0.000
H7	-1.123	-0.550	0.894
H8	-1.123	-0.550	-0.894
H9	1.123	0.550	0.894
H10	1.123	0.550	-0.894

	C1	C2	S3	S4	H5	H6	H7	H8	H9	H10
C1		1.5240	2.7223	1.8327	3.7139	2.3897	2.1642	2.1642	1.0972	1.0972
C2	1.5240		1.8327	2.7223	2.3897	3.7139	1.0972	1.0972	2.1642	2.1642
S3	2.7223	1.8327		4.3837	1.3518	5.1111	2.4312	2.4312	2.9024	2.9024
S4	1.8327	2.7223	4.3837		5.1111	1.3518	2.9024	2.9024	2.4312	2.4312
H5	3.7139	2.3897	1.3518	5.1111		6.0568	2.6405	2.6405	4.0121	4.0121
H6	2.3897	3.7139	5.1111	1.3518	6.0568		4.0121	4.0121	2.6405	2.6405
H7	2.1642	1.0972	2.4312	2.9024	2.6405	4.0121		1.7877	2.5014	3.0745
H8	2.1642	1.0972	2.4312	2.9024	2.6405	4.0121	1.7877		3.0745	2.5014
H9	1.0972	2.1642	2.9024	2.4312	4.0121	2.6405	2.5014	3.0745		1.7877
H10	1.0972	2.1642	2.9024	2.4312	4.0121	2.6405	3.0745	2.5014	1.7877

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	108.037	C1	C2	H7	110.250
C1	C2	H8	110.250	C1	S4	H6	96.075
C2	C1	S4	108.037	C2	C1	H9	110.250
C2	C1	H10	110.250	C2	S3	H5	96.075
S3	C2	H7	109.588	S3	C2	H8	109.588
S4	C1	H9	109.588	S4	C1	H10	109.588
H7	C2	H8	109.110	H9	C1	H10	109.110

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

using model chemistry: PBEPBE/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	-0.139
2	C	-0.139
3	S	-0.197
4	S	-0.197
5	H	0.105
6	H	0.105
7	H	0.116
8	H	0.116
9	H	0.116
10	H	0.116

	x	y	z
x	8.597	-0.691	0.000
y	-0.691	13.151	0.000
z	0.000	0.000	7.066

<r²>	214.717
(<r²>)^1/2	14.653

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

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

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