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	hartrees
Energy at 0K	-875.835458
Energy at 298.15K	-875.841565
HF Energy	-875.835458
Nuclear repulsion energy	202.549951

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3088	2949	0.00
2	A_g	2733	2610	0.00
3	A_g	1496	1428	0.00
4	A_g	1349	1288	0.00
5	A_g	1121	1070	0.00
6	A_g	912	870	0.00
7	A_g	752	718	0.00
8	A_g	284	271	0.00
9	A_u	3165	3022	4.85
10	A_u	1140	1088	6.22
11	A_u	787	751	3.46
12	A_u	137	131	18.62
13	A_u	74	71	38.33
14	B_g	3143	3001	0.00
15	B_g	1305	1246	0.00
16	B_g	982	937	0.00
17	B_g	133	127	0.00
18	B_u	3097	2957	23.19
19	B_u	2734	2610	15.48
20	B_u	1495	1427	6.49
21	B_u	1259	1202	56.39
22	B_u	901	860	4.50
23	B_u	738	705	6.91
24	B_u	201	192	9.11

Atom	x (Å)	y (Å)	z (Å)
C1	0.473	0.595	0.000
C2	-0.473	-0.595	0.000
S3	0.473	-1.967	0.000
S4	-0.473	1.967	0.000
H5	-0.325	-2.652	0.000
H6	0.325	2.652	0.000
H7	-1.114	-0.536	0.889
H8	-1.114	-0.536	-0.889
H9	1.114	0.536	0.889
H10	1.114	0.536	-0.889

	C1	C2	S3	S4	H5	H6	H7	H8	H9	H10
C1		1.5200	2.5615	1.6667	3.3435	2.0627	2.1420	2.1420	1.0978	1.0978
C2	1.5200		1.6667	2.5615	2.0627	3.3435	1.0978	1.0978	2.1420	2.1420
S3	2.5615	1.6667		4.0458	1.0519	4.6213	2.3147	2.3147	2.7321	2.7321
S4	1.6667	2.5615	4.0458		4.6213	1.0519	2.7321	2.7321	2.3147	2.3147
H5	3.3435	2.0627	1.0519	4.6213		5.3438	2.4274	2.4274	3.6089	3.6089
H6	2.0627	3.3435	4.6213	1.0519	5.3438		3.6089	3.6089	2.4274	2.4274
H7	2.1420	1.0978	2.3147	2.7321	2.4274	3.6089		1.7786	2.4725	3.0457
H8	2.1420	1.0978	2.3147	2.7321	2.4274	3.6089	1.7786		3.0457	2.4725
H9	1.0978	2.1420	2.7321	2.3147	3.6089	2.4274	2.4725	3.0457		1.7786
H10	1.0978	2.1420	2.7321	2.3147	3.6089	2.4274	3.0457	2.4725	1.7786

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	106.901	C1	C2	H7	108.753
C1	C2	H8	108.753	C1	S4	H6	96.059
C2	C1	S4	106.901	C2	C1	H9	108.753
C2	C1	H10	108.753	C2	S3	H5	96.059
S3	C2	H7	112.066	S3	C2	H8	112.066
S4	C1	H9	112.066	S4	C1	H10	112.066
H7	C2	H8	108.209	H9	C1	H10	108.209

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

using model chemistry: HSEh1PBE/6-31+G**

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	-0.442
2	C	-0.442
3	S	-0.071
4	S	-0.071
5	H	0.081
6	H	0.081
7	H	0.216
8	H	0.216
9	H	0.216
10	H	0.216

	x	y	z
x	7.900	-0.752	0.000
y	-0.752	11.788	0.000
z	0.000	0.000	7.656

<r²>	213.958
(<r²>)^1/2	14.627

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

using model chemistry: HSEh1PBE/6-31+G**

States and conformations

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