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	hartrees
Energy at 0K	-875.742907
Energy at 298.15K	-875.748883
Nuclear repulsion energy	200.387587

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2988	2971	0.00
2	A_g	2614	2599	0.00
3	A_g	1418	1410	0.00
4	A_g	1255	1248	0.00
5	A_g	1080	1074	0.00
6	A_g	861	856	0.00
7	A_g	718	714	0.00
8	A_g	269	268	0.00
9	A_u	3064	3046	11.20
10	A_u	1068	1062	4.94
11	A_u	760	756	3.93
12	A_u	136	135	19.04
13	A_u	74	73	26.59
14	B_g	3040	3023	0.00
15	B_g	1241	1234	0.00
16	B_g	919	914	0.00
17	B_g	139	139	0.00
18	B_u	2995	2978	25.02
19	B_u	2614	2599	10.68
20	B_u	1416	1408	3.47
21	B_u	1173	1166	39.96
22	B_u	854	849	1.23
23	B_u	693	689	7.64
24	B_u	191	190	6.55

Atom	x (Å)	y (Å)	z (Å)
C1	0.488	0.586	0.000
C2	-0.488	-0.586	0.000
S3	0.488	-2.159	0.000
S4	-0.488	2.159	0.000
H5	-0.592	-2.996	0.000
H6	0.592	2.996	0.000
H7	-1.132	-0.553	0.902
H8	-1.132	-0.553	-0.902
H9	1.132	0.553	0.902
H10	1.132	0.553	-0.902

	C1	C2	S3	S4	H5	H6	H7	H8	H9	H10
C1		1.5260	2.7451	1.8514	3.7416	2.4120	2.1764	2.1764	1.1086	1.1086
C2	1.5260		1.8514	2.7451	2.4120	3.7416	1.1086	1.1086	2.1764	2.1764
S3	2.7451	1.8514		4.4270	1.3669	5.1559	2.4534	2.4534	2.9294	2.9294
S4	1.8514	2.7451	4.4270		5.1559	1.3669	2.9294	2.9294	2.4534	2.4534
H5	3.7416	2.4120	1.3669	5.1559		6.1079	2.6597	2.6597	4.0472	4.0472
H6	2.4120	3.7416	5.1559	1.3669	6.1079		4.0472	4.0472	2.6597	2.6597
H7	2.1764	1.1086	2.4534	2.9294	2.6597	4.0472		1.8043	2.5193	3.0988
H8	2.1764	1.1086	2.4534	2.9294	2.6597	4.0472	1.8043		3.0988	2.5193
H9	1.1086	2.1764	2.9294	2.4534	4.0472	2.6597	2.5193	3.0988		1.8043
H10	1.1086	2.1764	2.9294	2.4534	4.0472	2.6597	3.0988	2.5193	1.8043

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	108.354	C1	C2	H7	110.388
C1	C2	H8	110.388	C1	S4	H6	95.914
C2	C1	S4	108.354	C2	C1	H9	110.388
C2	C1	H10	110.388	C2	S3	H5	95.914
S3	C2	H7	109.381	S3	C2	H8	109.381
S4	C1	H9	109.381	S4	C1	H10	109.381
H7	C2	H8	108.929	H9	C1	H10	108.929

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

using model chemistry: PBEPBE/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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Number	Element	Mulliken
1	C	-0.141
2	C	-0.141
3	S	-0.106
4	S	-0.106
5	H	0.091
6	H	0.091
7	H	0.078
8	H	0.078
9	H	0.078
10	H	0.078

	x	y	z
x	7.603	-0.343	0.000
y	-0.343	11.865	0.000
z	0.000	0.000	5.401

<r²>	217.250
(<r²>)^1/2	14.739

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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