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	hartrees
Energy at 0K	-876.305086
Energy at 298.15K	-876.311175
HF Energy	-876.305086
Nuclear repulsion energy	201.569810

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3056	2957	0.00
2	A_g	2674	2587	0.00
3	A_g	1493	1444	0.00
4	A_g	1321	1278	0.00
5	A_g	1093	1058	0.00
6	A_g	880	852	0.00
7	A_g	727	704	0.00
8	A_g	275	267	0.00
9	A_u	3122	3021	4.50
10	A_u	1121	1084	4.12
11	A_u	779	754	3.15
12	A_u	142	137	16.11
13	A_u	76	74	19.75
14	B_g	3099	2998	0.00
15	B_g	1299	1257	0.00
16	B_g	966	935	0.00
17	B_g	142	138	0.00
18	B_u	3066	2966	21.18
19	B_u	2674	2588	3.63
20	B_u	1497	1449	6.30
21	B_u	1243	1203	40.09
22	B_u	885	856	1.94
23	B_u	697	674	8.38
24	B_u	199	192	6.31

Atom	x (Å)	y (Å)	z (Å)
C1	0.485	0.587	0.000
C2	-0.485	-0.587	0.000
S3	0.485	-2.147	0.000
S4	-0.485	2.147	0.000
H5	-0.566	-2.986	0.000
H6	0.566	2.986	0.000
H7	-1.117	-0.554	0.886
H8	-1.117	-0.554	-0.886
H9	1.117	0.554	0.886
H10	1.117	0.554	-0.886

	C1	C2	S3	S4	H5	H6	H7	H8	H9	H10
C1		1.5229	2.7340	1.8380	3.7241	2.4007	2.1566	2.1566	1.0881	1.0881
C2	1.5229		1.8380	2.7340	2.4007	3.7241	1.0881	1.0881	2.1566	2.1566
S3	2.7340	1.8380		4.4030	1.3448	5.1340	2.4271	2.4271	2.9117	2.9117
S4	1.8380	2.7340	4.4030		5.1340	1.3448	2.9117	2.9117	2.4271	2.4271
H5	3.7241	2.4007	1.3448	5.1340		6.0783	2.6466	2.6466	4.0179	4.0179
H6	2.4007	3.7241	5.1340	1.3448	6.0783		4.0179	4.0179	2.6466	2.6466
H7	2.1566	1.0881	2.4271	2.9117	2.6466	4.0179		1.7714	2.4926	3.0579
H8	2.1566	1.0881	2.4271	2.9117	2.6466	4.0179	1.7714		3.0579	2.4926
H9	1.0881	2.1566	2.9117	2.4271	4.0179	2.6466	2.4926	3.0579		1.7714
H10	1.0881	2.1566	2.9117	2.4271	4.0179	2.6466	3.0579	2.4926	1.7714

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	108.513	C1	C2	H7	110.266
C1	C2	H8	110.266	C1	S4	H6	96.700
C2	C1	S4	108.513	C2	C1	H9	110.266
C2	C1	H10	110.266	C2	S3	H5	96.700
S3	C2	H7	109.401	S3	C2	H8	109.401
S4	C1	H9	109.401	S4	C1	H10	109.401
H7	C2	H8	108.977	H9	C1	H10	108.977

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

using model chemistry: B3LYPultrafine/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	-0.283
2	C	-0.283
3	S	-0.205
4	S	-0.205
5	H	0.053
6	H	0.053
7	H	0.217
8	H	0.217
9	H	0.217
10	H	0.217

	x	y	z
x	9.371	-0.752	0.000
y	-0.752	13.851	0.000
z	0.000	0.000	8.910

<r²>	216.572
(<r²>)^1/2	14.716

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

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