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	hartrees
Energy at 0K	-874.350214
Energy at 298.15K	-874.356633
Nuclear repulsion energy	202.879877

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3207	2919	0.00
2	A_g	2853	2598	0.00
3	A_g	1617	1472	0.00
4	A_g	1461	1330	0.00
5	A_g	1171	1066	0.00
6	A_g	968	881	0.00
7	A_g	784	714	0.00
8	A_g	300	273	0.00
9	A_u	3273	2980	8.93
10	A_u	1220	1111	3.27
11	A_u	831	757	2.19
12	A_u	165	150	24.24
13	A_u	89	81	21.37
14	B_g	3249	2958	0.00
15	B_g	1408	1282	0.00
16	B_g	1053	958	0.00
17	B_g	171	156	0.00
18	B_u	3214	2926	30.53
19	B_u	2853	2598	4.59
20	B_u	1619	1474	7.39
21	B_u	1360	1238	55.30
22	B_u	967	880	3.40
23	B_u	771	702	12.72
24	B_u	216	196	7.38

Atom	x (Å)	y (Å)	z (Å)
C1	0.482	0.589	0.000
C2	-0.482	-0.589	0.000
S3	0.482	-2.140	0.000
S4	-0.482	2.140	0.000
H5	-0.543	-2.987	0.000
H6	0.543	2.987	0.000
H7	-1.108	-0.561	0.879
H8	-1.108	-0.561	-0.879
H9	1.108	0.561	0.879
H10	1.108	0.561	-0.879

	C1	C2	S3	S4	H5	H6	H7	H8	H9	H10
C1		1.5212	2.7283	1.8258	3.7190	2.3986	2.1497	2.1497	1.0795	1.0795
C2	1.5212		1.8258	2.7283	2.3986	3.7190	1.0795	1.0795	2.1497	2.1497
S3	2.7283	1.8258		4.3863	1.3290	5.1265	2.4066	2.4066	2.9082	2.9082
S4	1.8258	2.7283	4.3863		5.1265	1.3290	2.9082	2.9082	2.4066	2.4066
H5	3.7190	2.3986	1.3290	5.1265		6.0708	2.6411	2.6411	4.0102	4.0102
H6	2.3986	3.7190	5.1265	1.3290	6.0708		4.0102	4.0102	2.6411	2.6411
H7	2.1497	1.0795	2.4066	2.9082	2.6411	4.0102		1.7573	2.4842	3.0430
H8	2.1497	1.0795	2.4066	2.9082	2.6411	4.0102	1.7573		3.0430	2.4842
H9	1.0795	2.1497	2.9082	2.4066	4.0102	2.6411	2.4842	3.0430		1.7573
H10	1.0795	2.1497	2.9082	2.4066	4.0102	2.6411	3.0430	2.4842	1.7573

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	108.864	C1	C2	H7	110.348
C1	C2	H8	110.348	C1	S4	H6	97.742
C2	C1	S4	108.864	C2	C1	H9	110.348
C2	C1	H10	110.348	C2	S3	H5	97.742
S3	C2	H7	109.148	S3	C2	H8	109.148
S4	C1	H9	109.148	S4	C1	H10	109.148
H7	C2	H8	108.962	H9	C1	H10	108.962

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

using model chemistry: HF/aug-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	-0.395
2	C	-0.395
3	S	-0.298
4	S	-0.298
5	H	0.093
6	H	0.093
7	H	0.300
8	H	0.300
9	H	0.300
10	H	0.300

	x	y	z
x	8.780	-0.744	0.000
y	-0.744	12.785	0.000
z	0.000	0.000	8.300

<r²>	214.577
(<r²>)^1/2	14.648

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

using model chemistry: HF/aug-cc-pVTZ

States and conformations

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