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	hartrees
Energy at 0K	-876.142798
Energy at 298.15K	-876.148867
HF Energy	-876.142798
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3019	2960	0.00
2	A_g	2635	2584	0.00
3	A_g	1492	1463	0.00
4	A_g	1328	1302	0.00
5	A_g	1086	1065	0.00
6	A_g	871	854	0.00
7	A_g	721	707	0.00
8	A_g	272	267	0.00
9	A_u	3091	3031	19.43
10	A_u	1128	1106	4.77
11	A_u	779	763	4.04
12	A_u	147	145	28.95
13	A_u	84	82	27.10
14	B_g	3068	3008	0.00
15	B_g	1293	1268	0.00
16	B_g	968	949	0.00
17	B_g	153	150	0.00
18	B_u	3027	2968	35.83
19	B_u	2636	2584	53.29
20	B_u	1494	1465	4.73
21	B_u	1244	1220	63.40
22	B_u	884	867	4.88
23	B_u	683	670	9.35
24	B_u	199	195	8.48

Atom	x (Å)	y (Å)	z (Å)
C1	0.490	0.587	0.000
C2	-0.490	-0.587	0.000
S3	0.490	-2.158	0.000
S4	-0.490	2.158	0.000
H5	-0.578	-2.990	0.000
H6	0.578	2.990	0.000
H7	-1.126	-0.552	0.894
H8	-1.126	-0.552	-0.894
H9	1.126	0.552	0.894
H10	1.126	0.552	-0.894

	C1	C2	S3	S4	H5	H6	H7	H8	H9	H10
C1		1.5290	2.7452	1.8514	3.7333	2.4050	2.1697	2.1697	1.0980	1.0980
C2	1.5290		1.8514	2.7452	2.4050	3.7333	1.0980	1.0980	2.1697	2.1697
S3	2.7452	1.8514		4.4261	1.3536	5.1494	2.4476	2.4476	2.9239	2.9239
S4	1.8514	2.7452	4.4261		5.1494	1.3536	2.9239	2.9239	2.4476	2.4476
H5	3.7333	2.4050	1.3536	5.1494		6.0915	2.6545	2.6545	4.0313	4.0313
H6	2.4050	3.7333	5.1494	1.3536	6.0915		4.0313	4.0313	2.6545	2.6545
H7	2.1697	1.0980	2.4476	2.9239	2.6545	4.0313		1.7881	2.5083	3.0804
H8	2.1697	1.0980	2.4476	2.9239	2.6545	4.0313	1.7881		3.0804	2.5083
H9	1.0980	2.1697	2.9239	2.4476	4.0313	2.6545	2.5083	3.0804		1.7881
H10	1.0980	2.1697	2.9239	2.4476	4.0313	2.6545	3.0804	2.5083	1.7881

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	108.208	C1	C2	H7	110.051
C1	C2	H8	110.051	C1	S4	H6	95.907
C2	C1	S4	108.208	C2	C1	H9	110.051
C2	C1	H10	110.051	C2	S3	H5	95.907
S3	C2	H7	109.799	S3	C2	H8	109.799
S4	C1	H9	109.799	S4	C1	H10	109.799
H7	C2	H8	108.923	H9	C1	H10	108.923

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

using model chemistry: B97D3/6-31G*

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	-0.418
2	C	-0.418
3	S	-0.082
4	S	-0.082
5	H	0.103
6	H	0.103
7	H	0.199
8	H	0.199
9	H	0.199
10	H	0.199

	x	y	z
x	7.160	-0.524	0.000
y	-0.524	11.173	0.000
z	0.000	0.000	5.676

<r²>	217.155
(<r²>)^1/2	14.736

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

using model chemistry: B97D3/6-31G*

States and conformations

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