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	hartrees
Energy at 0K	-876.238594
Energy at 298.15K
HF Energy	-876.238594
Nuclear repulsion energy	202.774136

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3079	2946	0.00
2	A_g	2748	2629	0.00
3	A_g	1487	1422	0.00
4	A_g	1344	1286	0.00
5	A_g	1106	1058	0.00
6	A_g	896	857	0.00
7	A_g	742	710	0.00
8	A_g	283	270	0.00
9	A_u	3150	3013	4.26
10	A_u	1142	1092	4.02
11	A_u	766	733	3.01
12	A_u	112	107	0.03
13	A_u	106i	102i	40.14
14	B_g	3128	2992	0.00
15	B_g	1307	1251	0.00
16	B_g	971	929	0.00
17	B_g	40i	39i	0.00
18	B_u	3087	2953	20.91
19	B_u	2749	2629	2.42
20	B_u	1488	1423	7.94
21	B_u	1258	1203	34.89
22	B_u	886	848	1.95
23	B_u	731	699	7.53
24	B_u	198	189	6.85

Atom	x (Å)	y (Å)	z (Å)
C1	0.485	0.585	0.000
C2	-0.485	-0.585	0.000
S3	0.485	-2.132	0.000
S4	-0.485	2.132	0.000
H5	-0.564	-2.969	0.000
H6	0.564	2.969	0.000
H7	-1.115	-0.553	0.887
H8	-1.115	-0.553	-0.887
H9	1.115	0.553	0.887
H10	1.115	0.553	-0.887

	C1	C2	S3	S4	H5	H6	H7	H8	H9	H10
C1		1.5192	2.7164	1.8258	3.7049	2.3853	2.1540	2.1540	1.0881	1.0881
C2	1.5192		1.8258	2.7164	2.3853	3.7049	1.0881	1.0881	2.1540	2.1540
S3	2.7164	1.8258		4.3723	1.3417	5.1010	2.4161	2.4161	2.8966	2.8966
S4	1.8258	2.7164	4.3723		5.1010	1.3417	2.8966	2.8966	2.4161	2.4161
H5	3.7049	2.3853	1.3417	5.1010		6.0435	2.6317	2.6317	4.0007	4.0007
H6	2.3853	3.7049	5.1010	1.3417	6.0435		4.0007	4.0007	2.6317	2.6317
H7	2.1540	1.0881	2.4161	2.8966	2.6317	4.0007		1.7734	2.4889	3.0560
H8	2.1540	1.0881	2.4161	2.8966	2.6317	4.0007	1.7734		3.0560	2.4889
H9	1.0881	2.1540	2.8966	2.4161	4.0007	2.6317	2.4889	3.0560		1.7734
H10	1.0881	2.1540	2.8966	2.4161	4.0007	2.6317	3.0560	2.4889	1.7734

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	108.249	C1	C2	H7	110.309
C1	C2	H8	110.309	C1	S4	H6	96.515
C2	C1	S4	108.249	C2	C1	H9	110.309
C2	C1	H10	110.309	C2	S3	H5	96.515
S3	C2	H7	109.403	S3	C2	H8	109.403
S4	C1	H9	109.403	S4	C1	H10	109.403
H7	C2	H8	109.148	H9	C1	H10	109.148

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

using model chemistry: wB97X-D/aug-cc-pVTZ

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	-0.394
2	C	-0.394
3	S	-0.309
4	S	-0.309
5	H	0.142
6	H	0.142
7	H	0.281
8	H	0.281
9	H	0.281
10	H	0.281

	x	y	z
x	9.202	-0.703	0.000
y	-0.703	13.315	0.000
z	0.000	0.000	8.791

<r²>	213.615
(<r²>)^1/2	14.616

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

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

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