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	hartrees
Energy at 0K	-875.697089
Energy at 298.15K	-875.703096
HF Energy	-875.697089
Nuclear repulsion energy	200.819677

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3008	2958	0.00
2	A_g	2622	2578	0.00
3	A_g	1471	1446	0.00
4	A_g	1306	1284	0.00
5	A_g	1086	1068	0.00
6	A_g	871	857	0.00
7	A_g	723	711	0.00
8	A_g	270	266	0.00
9	A_u	3080	3029	11.13
10	A_u	1109	1091	5.30
11	A_u	770	758	4.71
12	A_u	140	138	23.59
13	A_u	78	76	35.10
14	B_g	3057	3007	0.00
15	B_g	1274	1253	0.00
16	B_g	953	937	0.00
17	B_g	143	141	0.00
18	B_u	3017	2967	26.20
19	B_u	2622	2579	38.78
20	B_u	1472	1448	5.16
21	B_u	1221	1201	56.08
22	B_u	869	854	4.49
23	B_u	698	686	7.50
24	B_u	194	191	8.68

Atom	x (Å)	y (Å)	z (Å)
C1	0.490	0.586	0.000
C2	-0.490	-0.586	0.000
S3	0.490	-2.153	0.000
S4	-0.490	2.153	0.000
H5	-0.583	-2.989	0.000
H6	0.583	2.989	0.000
H7	-1.128	-0.550	0.898
H8	-1.128	-0.550	-0.898
H9	1.128	0.550	0.898
H10	1.128	0.550	-0.898

	C1	C2	S3	S4	H5	H6	H7	H8	H9	H10
C1		1.5273	2.7389	1.8490	3.7318	2.4049	2.1716	2.1716	1.1021	1.1021
C2	1.5273		1.8490	2.7389	2.4049	3.7318	1.1021	1.1021	2.1716	2.1716
S3	2.7389	1.8490		4.4168	1.3598	5.1429	2.4485	2.4485	2.9195	2.9195
S4	1.8490	2.7389	4.4168		5.1429	1.3598	2.9195	2.9195	2.4485	2.4485
H5	3.7318	2.4049	1.3598	5.1429		6.0900	2.6551	2.6551	4.0322	4.0322
H6	2.4049	3.7318	5.1429	1.3598	6.0900		4.0322	4.0322	2.6551	2.6551
H7	2.1716	1.1021	2.4485	2.9195	2.6551	4.0322		1.7957	2.5107	3.0868
H8	2.1716	1.1021	2.4485	2.9195	2.6551	4.0322	1.7957		3.0868	2.5107
H9	1.1021	2.1716	2.9195	2.4485	4.0322	2.6551	2.5107	3.0868		1.7957
H10	1.1021	2.1716	2.9195	2.4485	4.0322	2.6551	3.0868	2.5107	1.7957

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	108.052	C1	C2	H7	110.314
C1	C2	H8	110.314	C1	S4	H6	95.886
C2	C1	S4	108.052	C2	C1	H9	110.314
C2	C1	H10	110.314	C2	S3	H5	95.886
S3	C2	H7	109.518	S3	C2	H8	109.518
S4	C1	H9	109.518	S4	C1	H10	109.518
H7	C2	H8	109.108	H9	C1	H10	109.108

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

using model chemistry: PBEPBEultrafine/6-31G*

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	-0.449
2	C	-0.449
3	S	-0.083
4	S	-0.083
5	H	0.113
6	H	0.113
7	H	0.210
8	H	0.210
9	H	0.210
10	H	0.210

	x	y	z
x	7.196	-0.504	0.000
y	-0.504	11.206	0.000
z	0.000	0.000	5.708

<r²>	216.711
(<r²>)^1/2	14.721

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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