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	hartrees
Energy at 0K	-876.243423
Energy at 298.15K	-876.249663
Nuclear repulsion energy	202.636375

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3089	2948	0.00
2	A_g	2667	2545	0.00
3	A_g	1510	1441	0.00
4	A_g	1361	1299	0.00
5	A_g	1124	1073	0.00
6	A_g	911	870	0.00
7	A_g	750	716	0.00
8	A_g	283	270	0.00
9	A_u	3162	3018	12.13
10	A_u	1159	1106	11.95
11	A_u	794	758	8.08
12	A_u	161	154	38.33
13	A_u	91	87	25.96
14	B_g	3138	2995	0.00
15	B_g	1326	1265	0.00
16	B_g	990	945	0.00
17	B_g	168	160	0.00
18	B_u	3098	2956	31.63
19	B_u	2667	2546	18.57
20	B_u	1512	1443	6.03
21	B_u	1275	1216	68.70
22	B_u	905	864	4.32
23	B_u	732	699	7.29
24	B_u	201	192	8.21

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.758	0.000
C2	0.000	-0.758	0.000
S3	1.737	-1.334	0.000
S4	-1.737	1.334	0.000
H5	1.456	-2.653	0.000
H6	-1.456	2.653	0.000
H7	-0.508	-1.135	0.888
H8	-0.508	-1.135	-0.888
H9	0.508	1.135	0.888
H10	0.508	1.135	-0.888

	C1	C2	S3	S4	H5	H6	H7	H8	H9	H10
C1		1.5160	2.7189	1.8299	3.7087	2.3898	2.1518	2.1518	1.0902	1.0902
C2	1.5160		1.8299	2.7189	2.3898	3.7087	1.0902	1.0902	2.1518	2.1518
S3	2.7189	1.8299		4.3800	1.3486	5.1079	2.4225	2.4225	2.8971	2.8971
S4	1.8299	2.7189	4.3800		5.1079	1.3486	2.8971	2.8971	2.4225	2.4225
H5	3.7087	2.3898	1.3486	5.1079		6.0526	2.6366	2.6366	4.0044	4.0044
H6	2.3898	3.7087	5.1079	1.3486	6.0526		4.0044	4.0044	2.6366	2.6366
H7	2.1518	1.0902	2.4225	2.8971	2.6366	4.0044		1.7755	2.4873	3.0560
H8	2.1518	1.0902	2.4225	2.8971	2.6366	4.0044	1.7755		3.0560	2.4873
H9	1.0902	2.1518	2.8971	2.4225	4.0044	2.6366	2.4873	3.0560		1.7755
H10	1.0902	2.1518	2.8971	2.4225	4.0044	2.6366	3.0560	2.4873	1.7755

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	108.338	C1	C2	H7	110.235
C1	C2	H8	110.235	C1	S4	H6	96.330
C2	C1	S4	108.338	C2	C1	H9	110.235
C2	C1	H10	110.235	C2	S3	H5	96.330
S3	C2	H7	109.492	S3	C2	H8	109.492
S4	C1	H9	109.492	S4	C1	H10	109.492
H7	C2	H8	109.033	H9	C1	H10	109.033

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

using model chemistry: mPW1PW91/6-311G*

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	-0.609
2	C	-0.609
3	S	-0.105
4	S	-0.105
5	H	0.164
6	H	0.164
7	H	0.275
8	H	0.275
9	H	0.275
10	H	0.275

<r²>	213.888
(<r²>)^1/2	14.625

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

using model chemistry: mPW1PW91/6-311G*

States and conformations

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