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	hartrees
Energy at 0K	-875.781326
Energy at 298.15K	-875.787535
HF Energy	-875.781326
Nuclear repulsion energy	202.616576

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3101	2947	0.00
2	A_g	2736	2600	0.00
3	A_g	1519	1443	0.00
4	A_g	1364	1297	0.00
5	A_g	1128	1072	0.00
6	A_g	919	873	0.00
7	A_g	758	720	0.00
8	A_g	283	269	0.00
9	A_u	3176	3018	8.58
10	A_u	1155	1098	5.18
11	A_u	793	754	4.32
12	A_u	155	148	33.37
13	A_u	89	85	29.68
14	B_g	3154	2997	0.00
15	B_g	1321	1255	0.00
16	B_g	991	942	0.00
17	B_g	162	153	0.00
18	B_u	3110	2955	24.10
19	B_u	2736	2600	32.09
20	B_u	1519	1444	6.52
21	B_u	1272	1208	55.34
22	B_u	909	863	5.43
23	B_u	744	707	6.99
24	B_u	202	192	9.04

Atom	x (Å)	y (Å)	z (Å)
C1	0.485	0.585	0.000
C2	-0.485	-0.585	0.000
S3	0.485	-2.134	0.000
S4	-0.485	2.134	0.000
H5	-0.567	-2.974	0.000
H6	0.567	2.974	0.000
H7	-1.121	-0.547	0.890
H8	-1.121	-0.547	-0.890
H9	1.121	0.547	0.890
H10	1.121	0.547	-0.890

	C1	C2	S3	S4	H5	H6	H7	H8	H9	H10
C1		1.5199	2.7187	1.8285	3.7106	2.3903	2.1568	2.1568	1.0940	1.0940
C2	1.5199		1.8285	2.7187	2.3903	3.7106	1.0940	1.0940	2.1568	2.1568
S3	2.7187	1.8285		4.3770	1.3461	5.1082	2.4271	2.4271	2.8951	2.8951
S4	1.8285	2.7187	4.3770		5.1082	1.3461	2.8951	2.8951	2.4271	2.4271
H5	3.7106	2.3903	1.3461	5.1082		6.0542	2.6436	2.6436	4.0040	4.0040
H6	2.3903	3.7106	5.1082	1.3461	6.0542		4.0040	4.0040	2.6436	2.6436
H7	2.1568	1.0940	2.4271	2.8951	2.6436	4.0040		1.7799	2.4937	3.0638
H8	2.1568	1.0940	2.4271	2.8951	2.6436	4.0040	1.7799		3.0638	2.4937
H9	1.0940	2.1568	2.8951	2.4271	4.0040	2.6436	2.4937	3.0638		1.7799
H10	1.0940	2.1568	2.8951	2.4271	4.0040	2.6436	3.0638	2.4937	1.7799

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	108.218	C1	C2	H7	110.134
C1	C2	H8	110.134	C1	S4	H6	96.513
C2	C1	S4	108.218	C2	C1	H9	110.134
C2	C1	H10	110.134	C2	S3	H5	96.513
S3	C2	H7	109.734	S3	C2	H8	109.734
S4	C1	H9	109.734	S4	C1	H10	109.734
H7	C2	H8	108.877	H9	C1	H10	108.877

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

using model chemistry: PBE1PBE/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	-0.492
2	C	-0.492
3	S	-0.075
4	S	-0.075
5	H	0.117
6	H	0.117
7	H	0.225
8	H	0.225
9	H	0.225
10	H	0.225

	x	y	z
x	7.006	-0.473	0.000
y	-0.473	10.753	0.000
z	0.000	0.000	5.633

<r²>	213.372
(<r²>)^1/2	14.607

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

using model chemistry: PBE1PBE/6-31G*

States and conformations

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