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	hartrees
Energy at 0K	-876.256163
Energy at 298.15K	-876.262388
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3096	2966	0.00
2	A_g	2720	2605	0.00
3	A_g	1467	1405	0.00
4	A_g	1312	1256	0.00
5	A_g	1118	1071	0.00
6	A_g	898	860	0.00
7	A_g	744	713	0.00
8	A_g	279	268	0.00
9	A_u	3176	3043	4.25
10	A_u	1112	1065	4.23
11	A_u	769	737	2.56
12	A_u	172	165	26.11
13	A_u	87	83	13.49
14	B_g	3154	3021	0.00
15	B_g	1284	1230	0.00
16	B_g	958	917	0.00
17	B_g	174	167	0.00
18	B_u	3105	2974	21.67
19	B_u	2720	2606	3.16
20	B_u	1465	1403	6.64
21	B_u	1217	1166	37.11
22	B_u	880	843	1.27
23	B_u	732	701	8.47
24	B_u	195	187	6.68

Atom	x (Å)	y (Å)	z (Å)
C1	0.485	0.582	0.000
C2	-0.485	-0.582	0.000
S3	0.485	-2.136	0.000
S4	-0.485	2.136	0.000
H5	-0.573	-2.975	0.000
H6	0.573	2.975	0.000
H7	-1.116	-0.550	0.892
H8	-1.116	-0.550	-0.892
H9	1.116	0.550	0.892
H10	1.116	0.550	-0.892

	C1	C2	S3	S4	H5	H6	H7	H8	H9	H10
C1		1.5147	2.7179	1.8313	3.7109	2.3945	2.1537	2.1537	1.0936	1.0936
C2	1.5147		1.8313	2.7179	2.3945	3.7109	1.0936	1.0936	2.1537	2.1537
S3	2.7179	1.8313		4.3802	1.3504	5.1115	2.4237	2.4237	2.8993	2.8993
S4	1.8313	2.7179	4.3802		5.1115	1.3504	2.8993	2.8993	2.4237	2.4237
H5	3.7109	2.3945	1.3504	5.1115		6.0593	2.6406	2.6406	4.0090	4.0090
H6	2.3945	3.7109	5.1115	1.3504	6.0593		4.0090	4.0090	2.6406	2.6406
H7	2.1537	1.0936	2.4237	2.8993	2.6406	4.0090		1.7848	2.4878	3.0618
H8	2.1537	1.0936	2.4237	2.8993	2.6406	4.0090	1.7848		3.0618	2.4878
H9	1.0936	2.1537	2.8993	2.4237	4.0090	2.6406	2.4878	3.0618		1.7848
H10	1.0936	2.1537	2.8993	2.4237	4.0090	2.6406	3.0618	2.4878	1.7848

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	108.267	C1	C2	H7	110.274
C1	C2	H8	110.274	C1	S4	H6	96.462
C2	C1	S4	108.267	C2	C1	H9	110.274
C2	C1	H10	110.274	C2	S3	H5	96.462
S3	C2	H7	109.313	S3	C2	H8	109.313
S4	C1	H9	109.313	S4	C1	H10	109.313
H7	C2	H8	109.375	H9	C1	H10	109.375

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

using model chemistry: B1B95/aug-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	0.318
2	C	0.318
3	S	0.149
4	S	0.149
5	H	0.072
6	H	0.072
7	H	-0.270
8	H	-0.270
9	H	-0.270
10	H	-0.270

	x	y	z
x	9.119	-0.726	0.000
y	-0.726	13.471	0.000
z	0.000	0.000	8.540

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B1B95/aug-cc-pVDZ

States and conformations

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