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	hartrees
Energy at 0K	-876.193321
Energy at 298.15K	-876.199368
Nuclear repulsion energy	200.919788

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3080	2958	0.00
2	A_g	2683	2576	0.00
3	A_g	1522	1462	0.00
4	A_g	1358	1304	0.00
5	A_g	1106	1062	0.00
6	A_g	892	857	0.00
7	A_g	734	705	0.00
8	A_g	277	266	0.00
9	A_u	3150	3025	13.61
10	A_u	1147	1102	4.42
11	A_u	791	759	3.83
12	A_u	134	128	16.32
13	A_u	70	67	39.84
14	B_g	3128	3004	0.00
15	B_g	1318	1266	0.00
16	B_g	985	946	0.00
17	B_g	136	131	0.00
18	B_u	3089	2967	28.43
19	B_u	2683	2577	42.88
20	B_u	1524	1464	5.00
21	B_u	1271	1220	63.71
22	B_u	898	863	5.65
23	B_u	705	677	9.05
24	B_u	201	193	8.47

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.763	0.000
C2	0.000	-0.763	0.000
S3	1.755	-1.348	0.000
S4	-1.755	1.348	0.000
H5	1.473	-2.669	0.000
H6	-1.473	2.669	0.000
H7	-0.509	-1.143	0.890
H8	-0.509	-1.143	-0.890
H9	0.509	1.143	0.890
H10	0.509	1.143	-0.890

	C1	C2	S3	S4	H5	H6	H7	H8	H9	H10
C1		1.5264	2.7450	1.8494	3.7348	2.4087	2.1647	2.1647	1.0934	1.0934
C2	1.5264		1.8494	2.7450	2.4087	3.7348	1.0934	1.0934	2.1647	2.1647
S3	2.7450	1.8494		4.4251	1.3504	5.1529	2.4408	2.4408	2.9240	2.9240
S4	1.8494	2.7450	4.4251		5.1529	1.3504	2.9240	2.9240	2.4408	2.4408
H5	3.7348	2.4087	1.3504	5.1529		6.0968	2.6549	2.6549	4.0316	4.0316
H6	2.4087	3.7348	5.1529	1.3504	6.0968		4.0316	4.0316	2.6549	2.6549
H7	2.1647	1.0934	2.4408	2.9240	2.6549	4.0316		1.7799	2.5030	3.0713
H8	2.1647	1.0934	2.4408	2.9240	2.6549	4.0316	1.7799		3.0713	2.5030
H9	1.0934	2.1647	2.9240	2.4408	4.0316	2.6549	2.5030	3.0713		1.7799
H10	1.0934	2.1647	2.9240	2.4408	4.0316	2.6549	3.0713	2.5030	1.7799

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	108.433	C1	C2	H7	110.342
C1	C2	H8	110.342	C1	S4	H6	96.415
C2	C1	S4	108.433	C2	C1	H9	110.342
C2	C1	H10	110.342	C2	S3	H5	96.415
S3	C2	H7	109.373	S3	C2	H8	109.373
S4	C1	H9	109.373	S4	C1	H10	109.373
H7	C2	H8	108.961	H9	C1	H10	108.961

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

using model chemistry: B3LYP/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	CHELPG	AIM	ESP
1	C	-0.410	-0.058	-0.058	-0.226
2	C	-0.410	-0.058	-0.058	-0.251
3	S	-0.077	-0.344	-0.063	-0.314
4	S	-0.077	-0.344	-0.063	-0.315
5	H	0.098	0.191	0.024	0.196
6	H	0.098	0.191	0.024	0.191
7	H	0.194	0.105	0.049	0.182
8	H	0.194	0.105	0.049	0.182
9	H	0.194	0.105	0.049	0.178
10	H	0.194	0.105	0.049	0.178

	x	y	z
x	9.168	-2.035	0.000
y	-2.035	8.880	0.000
z	0.000	0.000	5.615

<r²>	217.219
(<r²>)^1/2	14.738

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

using model chemistry: B3LYP/6-31G*

States and conformations

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