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	hartrees
Energy at 0K	-876.113815
Energy at 298.15K	-876.119681
Nuclear repulsion energy	199.498138

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2988	2971	0.00
2	A_g	2591	2577	0.00
3	A_g	1448	1440	0.00
4	A_g	1273	1266	0.00
5	A_g	1059	1053	0.00
6	A_g	845	840	0.00
7	A_g	699	695	0.00
8	A_g	263	262	0.00
9	A_u	3057	3041	11.06
10	A_u	1081	1075	3.33
11	A_u	758	754	2.73
12	A_u	123	122	10.68
13	A_u	59	59	31.81
14	B_g	3034	3017	0.00
15	B_g	1258	1252	0.00
16	B_g	932	927	0.00
17	B_g	124	123	0.00
18	B_u	2997	2981	24.31
19	B_u	2591	2577	11.82
20	B_u	1455	1447	2.78
21	B_u	1201	1194	56.34
22	B_u	856	852	2.41
23	B_u	662	659	9.44
24	B_u	191	190	6.66

Atom	x (Å)	y (Å)	z (Å)
C1	0.491	0.589	0.000
C2	-0.491	-0.589	0.000
S3	0.491	-2.175	0.000
S4	-0.491	2.175	0.000
H5	-0.578	-3.010	0.000
H6	0.578	3.010	0.000
H7	-1.127	-0.564	0.896
H8	-1.127	-0.564	-0.896
H9	1.127	0.564	0.896
H10	1.127	0.564	-0.896

	C1	C2	S3	S4	H5	H6	H7	H8	H9	H10
C1		1.5349	2.7642	1.8652	3.7553	2.4223	2.1800	2.1800	1.0988	1.0988
C2	1.5349		1.8652	2.7642	2.4223	3.7553	1.0988	1.0988	2.1800	2.1800
S3	2.7642	1.8652		4.4592	1.3572	5.1857	2.4531	2.4531	2.9506	2.9506
S4	1.8652	2.7642	4.4592		5.1857	1.3572	2.9506	2.9506	2.4531	2.4531
H5	3.7553	2.4223	1.3572	5.1857		6.1305	2.6625	2.6625	4.0601	4.0601
H6	2.4223	3.7553	5.1857	1.3572	6.1305		4.0601	4.0601	2.6625	2.6625
H7	2.1800	1.0988	2.4531	2.9506	2.6625	4.0601		1.7914	2.5208	3.0925
H8	2.1800	1.0988	2.4531	2.9506	2.6625	4.0601	1.7914		3.0925	2.5208
H9	1.0988	2.1800	2.9506	2.4531	4.0601	2.6625	2.5208	3.0925		1.7914
H10	1.0988	2.1800	2.9506	2.4531	4.0601	2.6625	3.0925	2.5208	1.7914

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	108.388	C1	C2	H7	110.646
C1	C2	H8	110.646	C1	S4	H6	96.195
C2	C1	S4	108.388	C2	C1	H9	110.646
C2	C1	H10	110.646	C2	S3	H5	96.195
S3	C2	H7	108.956	S3	C2	H8	108.956
S4	C1	H9	108.956	S4	C1	H10	108.956
H7	C2	H8	109.210	H9	C1	H10	109.210

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

using model chemistry: BLYP/6-31G(2df,p)

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	-0.150
2	C	-0.150
3	S	-0.264
4	S	-0.264
5	H	0.149
6	H	0.149
7	H	0.132
8	H	0.132
9	H	0.132
10	H	0.132

	x	y	z
x	7.731	-0.663	0.000
y	-0.663	12.153	0.000
z	0.000	0.000	6.645

<r²>	220.030
(<r²>)^1/2	14.833

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

using model chemistry: BLYP/6-31G(2df,p)

States and conformations

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