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	hartrees
Energy at 0K	-871.732881
Energy at 298.15K	-871.739390
Nuclear repulsion energy	194.747619

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3032	3015	0.00
2	A_g	2378	2365	0.00
3	A_g	1502	1493	0.00
4	A_g	1290	1283	0.00
5	A_g	1048	1042	0.00
6	A_g	813	808	0.00
7	A_g	658	655	0.00
8	A_g	256	254	0.00
9	A_u	3113	3096	11.29
10	A_u	1113	1107	1.86
11	A_u	774	770	6.36
12	A_u	103	103	0.71
13	B_g	3087	3070	0.00
14	B_g	1304	1297	0.00
15	B_g	919	913	0.00
16	B_g	74	74	0.00
17	B_u	3042	3025	14.61
18	B_u	2379	2366	77.33
19	B_u	1505	1496	7.48
20	B_u	1227	1220	53.59
21	B_u	829	825	6.65
22	B_u	611	607	18.69
23	B_u	189	188	10.59

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.766	0.000
C2	0.000	-0.766	0.000
S3	1.864	-1.336	0.000
S4	-1.864	1.336	0.000
H5	1.584	-2.696	0.000
H6	-1.584	2.696	0.000
H7	-0.475	-1.166	0.905
H8	-0.475	-1.166	-0.905
H9	0.475	1.166	0.905
H10	0.475	1.166	-0.905

	C1	C2	S3	S4	H5	H6	H7	H8	H9	H10
C1		1.5318	2.8090	1.9490	3.8067	2.4965	2.1850	2.1850	1.0971	1.0971
C2	1.5318		1.9490	2.8090	2.4965	3.8067	1.0971	1.0971	2.1850	2.1850
S3	2.8090	1.9490		4.5861	1.3887	5.3045	2.5135	2.5135	3.0005	3.0005
S4	1.9490	2.8090	4.5861		5.3045	1.3887	3.0005	3.0005	2.5135	2.5135
H5	3.8067	2.4965	1.3887	5.3045		6.2531	2.7199	2.7199	4.1179	4.1179
H6	2.4965	3.8067	5.3045	1.3887	6.2531		4.1179	4.1179	2.7199	2.7199
H7	2.1850	1.0971	2.5135	3.0005	2.7199	4.1179		1.8092	2.5173	3.0999
H8	2.1850	1.0971	2.5135	3.0005	2.7199	4.1179	1.8092		3.0999	2.5173
H9	1.0971	2.1850	3.0005	2.5135	4.1179	2.7199	2.5173	3.0999		1.8092
H10	1.0971	2.1850	3.0005	2.5135	4.1179	2.7199	3.0999	2.5173	1.8092

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	106.999	C1	C2	H7	111.363
C1	C2	H8	111.363	C1	S4	H6	95.356
C2	C1	S4	106.999	C2	C1	H9	111.363
C2	C1	H10	111.363	C2	S3	H5	95.356
S3	C2	H7	107.914	S3	C2	H8	107.914
S4	C1	H9	107.914	S4	C1	H10	107.914
H7	C2	H8	111.077	H9	C1	H10	111.077

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

using model chemistry: BLYP/3-21G

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	-0.550
2	C	-0.550
3	S	0.003
4	S	0.003
5	H	0.076
6	H	0.076
7	H	0.236
8	H	0.235
9	H	0.236
10	H	0.236

	x	y	z	Total
	-0.001	0.000	-0.024	0.024
CHELPG
AIM
ESP

<r²>	230.563
(<r²>)^1/2	15.184

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

using model chemistry: BLYP/3-21G

States and conformations

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