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	hartrees
Energy at 0K	-876.065687
Energy at 298.15K	-876.071819
Nuclear repulsion energy	202.014677

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3087	2953	0.00
2	A_g	2713	2595	0.00
3	A_g	1516	1451	0.00
4	A_g	1358	1299	0.00
5	A_g	1116	1068	0.00
6	A_g	906	867	0.00
7	A_g	748	715	0.00
8	A_g	280	268	0.00
9	A_u	3160	3023	10.73
10	A_u	1152	1102	5.12
11	A_u	790	756	4.40
12	A_u	145	139	26.44
13	A_u	82	78	34.61
14	B_g	3138	3002	0.00
15	B_g	1317	1260	0.00
16	B_g	987	944	0.00
17	B_g	149	143	0.00
18	B_u	3095	2961	26.52
19	B_u	2713	2596	37.68
20	B_u	1517	1451	6.13
21	B_u	1269	1214	57.35
22	B_u	903	864	5.42
23	B_u	728	697	7.52
24	B_u	200	191	8.91

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.761	0.000
C2	0.000	-0.761	0.000
S3	1.742	-1.338	0.000
S4	-1.742	1.338	0.000
H5	1.466	-2.657	0.000
H6	-1.466	2.657	0.000
H7	-0.512	-1.139	0.890
H8	-0.512	-1.139	-0.890
H9	0.512	1.139	0.890
H10	0.512	1.139	-0.890

	C1	C2	S3	S4	H5	H6	H7	H8	H9	H10
C1		1.5229	2.7284	1.8353	3.7194	2.3961	2.1600	2.1600	1.0941	1.0941
C2	1.5229		1.8353	2.7284	2.3961	3.7194	1.0941	1.0941	2.1600	2.1600
S3	2.7284	1.8353		4.3939	1.3475	5.1237	2.4319	2.4319	2.9056	2.9056
S4	1.8353	2.7284	4.3939		5.1237	1.3475	2.9056	2.9056	2.4319	2.4319
H5	3.7194	2.3961	1.3475	5.1237		6.0688	2.6472	2.6472	4.0138	4.0138
H6	2.3961	3.7194	5.1237	1.3475	6.0688		4.0138	4.0138	2.6472	2.6472
H7	2.1600	1.0941	2.4319	2.9056	2.6472	4.0138		1.7803	2.4974	3.0670
H8	2.1600	1.0941	2.4319	2.9056	2.6472	4.0138	1.7803		3.0670	2.4974
H9	1.0941	2.1600	2.9056	2.4319	4.0138	2.6472	2.4974	3.0670		1.7803
H10	1.0941	2.1600	2.9056	2.4319	4.0138	2.6472	3.0670	2.4974	1.7803

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	108.316	C1	C2	H7	110.183
C1	C2	H8	110.183	C1	S4	H6	96.465
C2	C1	S4	108.316	C2	C1	H9	110.183
C2	C1	H10	110.183	C2	S3	H5	96.465
S3	C2	H7	109.621	S3	C2	H8	109.621
S4	C1	H9	109.621	S4	C1	H10	109.621
H7	C2	H8	108.904	H9	C1	H10	108.904

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

using model chemistry: B3PW91/6-31G*

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	ESP
1	C	-0.476	-0.255
2	C	-0.476	-0.278
3	S	-0.077	-0.317
4	S	-0.077	-0.317
5	H	0.112	0.203
6	H	0.112	0.198
7	H	0.220	0.194
8	H	0.220	0.194
9	H	0.220	0.190
10	H	0.220	0.190

<r²>	214.644
(<r²>)^1/2	14.651

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

using model chemistry: B3PW91/6-31G*

States and conformations

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