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	hartrees
Energy at 0K	-876.204948
Energy at 298.15K	-876.211029
Nuclear repulsion energy	200.888266

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3076	2956	0.00
2	A_g	2679	2574	0.00
3	A_g	1507	1448	0.00
4	A_g	1345	1292	0.00
5	A_g	1102	1059	0.00
6	A_g	890	855	0.00
7	A_g	731	702	0.00
8	A_g	277	266	0.00
9	A_u	3149	3026	12.41
10	A_u	1137	1092	3.91
11	A_u	785	754	3.62
12	A_u	139	133	21.35
13	A_u	77	74	33.71
14	B_g	3128	3005	0.00
15	B_g	1308	1257	0.00
16	B_g	976	938	0.00
17	B_g	142	136	0.00
18	B_u	3085	2964	26.78
19	B_u	2679	2574	27.38
20	B_u	1508	1449	4.66
21	B_u	1258	1209	60.01
22	B_u	895	860	5.33
23	B_u	702	674	9.33
24	B_u	201	193	8.37

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.763	0.000
C2	0.000	-0.763	0.000
S3	1.755	-1.350	0.000
S4	-1.755	1.350	0.000
H5	1.474	-2.669	0.000
H6	-1.474	2.669	0.000
H7	-0.507	-1.143	0.890
H8	-0.507	-1.143	-0.890
H9	0.507	1.143	0.890
H10	0.507	1.143	-0.890

	C1	C2	S3	S4	H5	H6	H7	H8	H9	H10
C1		1.5251	2.7461	1.8504	3.7349	2.4099	2.1636	2.1636	1.0925	1.0925
C2	1.5251		1.8504	2.7461	2.4099	3.7349	1.0925	1.0925	2.1636	2.1636
S3	2.7461	1.8504		4.4277	1.3491	5.1552	2.4393	2.4393	2.9264	2.9264
S4	1.8504	2.7461	4.4277		5.1552	1.3491	2.9264	2.9264	2.4393	2.4393
H5	3.7349	2.4099	1.3491	5.1552		6.0981	2.6540	2.6540	4.0326	4.0326
H6	2.4099	3.7349	5.1552	1.3491	6.0981		4.0326	4.0326	2.6540	2.6540
H7	2.1636	1.0925	2.4393	2.9264	2.6540	4.0326		1.7793	2.5015	3.0698
H8	2.1636	1.0925	2.4393	2.9264	2.6540	4.0326	1.7793		3.0698	2.5015
H9	1.0925	2.1636	2.9264	2.4393	4.0326	2.6540	2.5015	3.0698		1.7793
H10	1.0925	2.1636	2.9264	2.4393	4.0326	2.6540	3.0698	2.5015	1.7793

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	108.503	C1	C2	H7	110.397
C1	C2	H8	110.397	C1	S4	H6	96.479
C2	C1	S4	108.503	C2	C1	H9	110.397
C2	C1	H10	110.397	C2	S3	H5	96.479
S3	C2	H7	109.242	S3	C2	H8	109.242
S4	C1	H9	109.242	S4	C1	H10	109.242
H7	C2	H8	109.039	H9	C1	H10	109.039

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

using model chemistry: B3LYP/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	-0.333
2	C	-0.333
3	S	-0.042
4	S	-0.042
5	H	0.064
6	H	0.064
7	H	0.156
8	H	0.156
9	H	0.156
10	H	0.156

	x	y	z
x	9.253	-2.065	0.000
y	-2.065	8.970	0.000
z	0.000	0.000	5.680

<r²>	217.354
(<r²>)^1/2	14.743

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

using model chemistry: B3LYP/6-31G**

States and conformations

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