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	hartrees
Energy at 0K	-876.303894
Energy at 298.15K	-876.310114
Nuclear repulsion energy	203.594630

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3086	2954	0.00
2	A_g	2727	2610	0.00
3	A_g	1490	1426	0.00
4	A_g	1320	1263	0.00
5	A_g	1113	1066	0.00
6	A_g	902	864	0.00
7	A_g	747	715	0.00
8	A_g	277	265	0.00
9	A_u	3158	3023	7.25
10	A_u	1120	1072	4.82
11	A_u	777	743	2.79
12	A_u	169	162	28.31
13	A_u	86	82	14.31
14	B_g	3134	3000	0.00
15	B_g	1296	1240	0.00
16	B_g	965	924	0.00
17	B_g	172	164	0.00
18	B_u	3096	2963	23.04
19	B_u	2728	2611	4.21
20	B_u	1493	1429	6.26
21	B_u	1234	1181	36.50
22	B_u	888	850	1.43
23	B_u	736	704	6.57
24	B_u	192	184	6.63

Atom	x (Å)	y (Å)	z (Å)
C1	0.484	0.581	0.000
C2	-0.484	-0.581	0.000
S3	0.484	-2.124	0.000
S4	-0.484	2.124	0.000
H5	-0.563	-2.961	0.000
H6	0.563	2.961	0.000
H7	-1.113	-0.548	0.885
H8	-1.113	-0.548	-0.885
H9	1.113	0.548	0.885
H10	1.113	0.548	-0.885

	C1	C2	S3	S4	H5	H6	H7	H8	H9	H10
C1		1.5120	2.7050	1.8210	3.6930	2.3808	2.1465	2.1465	1.0863	1.0863
C2	1.5120		1.8210	2.7050	2.3808	3.6930	1.0863	1.0863	2.1465	2.1465
S3	2.7050	1.8210		4.3566	1.3398	5.0851	2.4115	2.4115	2.8843	2.8843
S4	1.8210	2.7050	4.3566		5.0851	1.3398	2.8843	2.8843	2.4115	2.4115
H5	3.6930	2.3808	1.3398	5.0851		6.0271	2.6277	2.6277	3.9878	3.9878
H6	2.3808	3.6930	5.0851	1.3398	6.0271		3.9878	3.9878	2.6277	2.6277
H7	2.1465	1.0863	2.4115	2.8843	2.6277	3.9878		1.7696	2.4814	3.0478
H8	2.1465	1.0863	2.4115	2.8843	2.6277	3.9878	1.7696		3.0478	2.4814
H9	1.0863	2.1465	2.8843	2.4115	3.9878	2.6277	2.4814	3.0478		1.7696
H10	1.0863	2.1465	2.8843	2.4115	3.9878	2.6277	3.0478	2.4814	1.7696

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	108.144	C1	C2	H7	110.325
C1	C2	H8	110.325	C1	S4	H6	96.553
C2	C1	S4	108.144	C2	C1	H9	110.325
C2	C1	H10	110.325	C2	S3	H5	96.553
S3	C2	H7	109.477	S3	C2	H8	109.477
S4	C1	H9	109.477	S4	C1	H10	109.477
H7	C2	H8	109.074	H9	C1	H10	109.074

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

using model chemistry: B1B95/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	-0.224
2	C	-0.224
3	S	-0.186
4	S	-0.186
5	H	0.115
6	H	0.115
7	H	0.148
8	H	0.148
9	H	0.148
10	H	0.148

	x	y	z
x	8.222	-0.631	0.000
y	-0.631	12.458	0.000
z	0.000	0.000	6.568

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B1B95/cc-pVTZ

States and conformations

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