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	hartrees
Energy at 0K	-876.251565
Energy at 298.15K	-876.257461
Nuclear repulsion energy	200.537865

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3067	2976	0.00
2	A_g	2665	2586	0.00
3	A_g	1467	1424	0.00
4	A_g	1310	1271	0.00
5	A_g	1096	1064	0.00
6	A_g	877	851	0.00
7	A_g	725	704	0.00
8	A_g	277	269	0.00
9	A_u	3140	3047	5.43
10	A_u	1110	1077	4.18
11	A_u	769	746	2.83
12	A_u	117	113	4.11
13	A_u	38	37	33.38
14	B_g	3118	3026	0.00
15	B_g	1284	1246	0.00
16	B_g	957	928	0.00
17	B_g	104	101	0.00
18	B_u	3075	2984	22.89
19	B_u	2665	2586	4.80
20	B_u	1467	1424	6.07
21	B_u	1224	1187	40.81
22	B_u	876	850	1.36
23	B_u	697	677	10.04
24	B_u	199	193	6.49

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.762	0.000
C2	0.000	-0.762	0.000
S3	1.758	-1.351	0.000
S4	-1.758	1.351	0.000
H5	1.475	-2.677	0.000
H6	-1.475	2.677	0.000
H7	-0.506	-1.145	0.894
H8	-0.506	-1.145	-0.894
H9	0.506	1.145	0.894
H10	0.506	1.145	-0.894

	C1	C2	S3	S4	H5	H6	H7	H8	H9	H10
C1		1.5245	2.7486	1.8539	3.7424	2.4172	2.1661	2.1661	1.0962	1.0962
C2	1.5245		1.8539	2.7486	2.4172	3.7424	1.0962	1.0962	2.1661	2.1661
S3	2.7486	1.8539		4.4339	1.3563	5.1649	2.4429	2.4429	2.9315	2.9315
S4	1.8539	2.7486	4.4339		5.1649	1.3563	2.9315	2.9315	2.4429	2.4429
H5	3.7424	2.4172	1.3563	5.1649		6.1133	2.6594	2.6594	4.0430	4.0430
H6	2.4172	3.7424	5.1649	1.3563	6.1133		4.0430	4.0430	2.6594	2.6594
H7	2.1661	1.0962	2.4429	2.9315	2.6594	4.0430		1.7877	2.5035	3.0763
H8	2.1661	1.0962	2.4429	2.9315	2.6594	4.0430	1.7877		3.0763	2.5035
H9	1.0962	2.1661	2.9315	2.4429	4.0430	2.6594	2.5035	3.0763		1.7877
H10	1.0962	2.1661	2.9315	2.4429	4.0430	2.6594	3.0763	2.5035	1.7877

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	108.507	C1	C2	H7	110.430
C1	C2	H8	110.430	C1	S4	H6	96.469
C2	C1	S4	108.507	C2	C1	H9	110.430
C2	C1	H10	110.430	C2	S3	H5	96.469
S3	C2	H7	109.090	S3	C2	H8	109.090
S4	C1	H9	109.090	S4	C1	H10	109.090
H7	C2	H8	109.264	H9	C1	H10	109.264

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

using model chemistry: B3LYP/aug-cc-pVDZ

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

using model chemistry: B3LYP/aug-cc-pVDZ

States and conformations

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