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	hartrees
Energy at 0K	-874.795650
Energy at 298.15K	-874.801887
HF Energy	-874.239518
Nuclear repulsion energy	202.216490

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3112	2945	0.00
2	A_g	2732	2586	0.00
3	A_g	1551	1468	0.00
4	A_g	1409	1334	0.00
5	A_g	1141	1080	0.00
6	A_g	939	889	0.00
7	A_g	772	731	0.00
8	A_g	292	277	0.00
9	A_u	3182	3011	11.49
10	A_u	1179	1116	4.72
11	A_u	807	764	3.09
12	A_u	146	138	23.40
13	A_u	86	81	34.13
14	B_g	3162	2993	0.00
15	B_g	1344	1272	0.00
16	B_g	1024	969	0.00
17	B_g	152	144	0.00
18	B_u	3118	2952	25.13
19	B_u	2732	2586	40.45
20	B_u	1553	1470	5.96
21	B_u	1306	1237	53.65
22	B_u	928	878	6.76
23	B_u	761	721	3.98
24	B_u	209	198	8.27

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.763	0.000
C2	0.000	-0.763	0.000
S3	1.735	-1.345	0.000
S4	-1.735	1.345	0.000
H5	1.448	-2.661	0.000
H6	-1.448	2.661	0.000
H7	-0.517	-1.136	0.890
H8	-0.517	-1.136	-0.890
H9	0.517	1.136	0.890
H10	0.517	1.136	-0.890

	C1	C2	S3	S4	H5	H6	H7	H8	H9	H10
C1		1.5255	2.7298	1.8298	3.7171	2.3874	2.1594	2.1594	1.0943	1.0943
C2	1.5255		1.8298	2.7298	2.3874	3.7171	1.0943	1.0943	2.1594	2.1594
S3	2.7298	1.8298		4.3901	1.3465	5.1163	2.4298	2.4298	2.9034	2.9034
S4	1.8298	2.7298	4.3901		5.1163	1.3465	2.9034	2.9034	2.4298	2.4298
H5	3.7171	2.3874	1.3465	5.1163		6.0586	2.6415	2.6415	4.0091	4.0091
H6	2.3874	3.7171	5.1163	1.3465	6.0586		4.0091	4.0091	2.6415	2.6415
H7	2.1594	1.0943	2.4298	2.9034	2.6415	4.0091		1.7791	2.4957	3.0649
H8	2.1594	1.0943	2.4298	2.9034	2.6415	4.0091	1.7791		3.0649	2.4957
H9	1.0943	2.1594	2.9034	2.4298	4.0091	2.6415	2.4957	3.0649		1.7791
H10	1.0943	2.1594	2.9034	2.4298	4.0091	2.6415	3.0649	2.4957	1.7791

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	108.555	C1	C2	H7	109.936
C1	C2	H8	109.936	C1	S4	H6	96.270
C2	C1	S4	108.555	C2	C1	H9	109.936
C2	C1	H10	109.936	C2	S3	H5	96.270
S3	C2	H7	109.824	S3	C2	H8	109.824
S4	C1	H9	109.824	S4	C1	H10	109.824
H7	C2	H8	108.760	H9	C1	H10	108.760

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

using model chemistry: CCD/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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All results from a given calculation for CH2SHCH2SH (1,2-Ethanedithiol)

using model chemistry: CCD/6-31G*

States and conformations

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