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	hartrees
Energy at 0K	-876.198244
Energy at 298.15K	-876.204540
Nuclear repulsion energy	202.972904

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3109	2951	0.00
2	A_g	2746	2607	0.00
3	A_g	1521	1444	0.00
4	A_g	1361	1292	0.00
5	A_g	1126	1069	0.00
6	A_g	916	870	0.00
7	A_g	755	716	0.00
8	A_g	280	266	0.00
9	A_u	3183	3022	9.97
10	A_u	1152	1094	5.25
11	A_u	791	751	3.89
12	A_u	185	176	43.83
13	A_u	96	91	16.32
14	B_g	3162	3001	0.00
15	B_g	1319	1252	0.00
16	B_g	989	939	0.00
17	B_g	191	181	0.00
18	B_u	3117	2959	25.42
19	B_u	2747	2607	32.68
20	B_u	1521	1444	5.87
21	B_u	1268	1204	58.06
22	B_u	907	861	5.44
23	B_u	741	703	7.28
24	B_u	197	187	8.73

Atom	x (Å)	y (Å)	z (Å)
C1	0.485	0.584	0.000
C2	-0.485	-0.584	0.000
S3	0.485	-2.130	0.000
S4	-0.485	2.130	0.000
H5	-0.566	-2.966	0.000
H6	0.566	2.966	0.000
H7	-1.118	-0.546	0.888
H8	-1.118	-0.546	-0.888
H9	1.118	0.546	0.888
H10	1.118	0.546	-0.888

	C1	C2	S3	S4	H5	H6	H7	H8	H9	H10
C1		1.5177	2.7140	1.8257	3.7023	2.3841	2.1527	2.1527	1.0913	1.0913
C2	1.5177		1.8257	2.7140	2.3841	3.7023	1.0913	1.0913	2.1527	2.1527
S3	2.7140	1.8257		4.3698	1.3430	5.0974	2.4229	2.4229	2.8897	2.8897
S4	1.8257	2.7140	4.3698		5.0974	1.3430	2.8897	2.8897	2.4229	2.4229
H5	3.7023	2.3841	1.3430	5.0974		6.0397	2.6369	2.6369	3.9949	3.9949
H6	2.3841	3.7023	5.0974	1.3430	6.0397		3.9949	3.9949	2.6369	2.6369
H7	2.1527	1.0913	2.4229	2.8897	2.6369	3.9949		1.7756	2.4887	3.0572
H8	2.1527	1.0913	2.4229	2.8897	2.6369	3.9949	1.7756		3.0572	2.4887
H9	1.0913	2.1527	2.8897	2.4229	3.9949	2.6369	2.4887	3.0572		1.7756
H10	1.0913	2.1527	2.8897	2.4229	3.9949	2.6369	3.0572	2.4887	1.7756

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	108.185	C1	C2	H7	110.128
C1	C2	H8	110.128	C1	S4	H6	96.405
C2	C1	S4	108.185	C2	C1	H9	110.128
C2	C1	H10	110.128	C2	S3	H5	96.405
S3	C2	H7	109.750	S3	C2	H8	109.750
S4	C1	H9	109.750	S4	C1	H10	109.750
H7	C2	H8	108.890	H9	C1	H10	108.890

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

using model chemistry: B1B95/6-31G*

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	-0.469
2	C	-0.469
3	S	-0.073
4	S	-0.073
5	H	0.110
6	H	0.110
7	H	0.216
8	H	0.216
9	H	0.216
10	H	0.216

	x	y	z
x	6.987	-0.484	0.000
y	-0.484	10.727	0.000
z	0.000	0.000	5.623

<r²>	212.608
(<r²>)^1/2	14.581

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

using model chemistry: B1B95/6-31G*

States and conformations

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