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	hartrees
Energy at 0K	-876.123950
Energy at 298.15K	-876.130043
Nuclear repulsion energy	201.541906

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3071	2962	0.00
2	A_g	2684	2589	0.00
3	A_g	1463	1412	0.00
4	A_g	1309	1262	0.00
5	A_g	1108	1069	0.00
6	A_g	889	858	0.00
7	A_g	738	712	0.00
8	A_g	279	269	0.00
9	A_u	3150	3038	4.60
10	A_u	1111	1071	4.21
11	A_u	769	742	2.87
12	A_u	140	135	16.80
13	A_u	77	74	23.14
14	B_g	3127	3017	0.00
15	B_g	1281	1236	0.00
16	B_g	956	922	0.00
17	B_g	141	136	0.00
18	B_u	3080	2971	22.12
19	B_u	2685	2590	3.70
20	B_u	1461	1410	6.85
21	B_u	1218	1175	36.48
22	B_u	879	848	1.17
23	B_u	719	693	8.74
24	B_u	198	191	6.73

Atom	x (Å)	y (Å)	z (Å)
C1	0.486	0.584	0.000
C2	-0.486	-0.584	0.000
S3	0.486	-2.148	0.000
S4	-0.486	2.148	0.000
H5	-0.577	-2.990	0.000
H6	0.577	2.990	0.000
H7	-1.120	-0.553	0.894
H8	-1.120	-0.553	-0.894
H9	1.120	0.553	0.894
H10	1.120	0.553	-0.894

	C1	C2	S3	S4	H5	H6	H7	H8	H9	H10
C1		1.5202	2.7323	1.8410	3.7287	2.4069	2.1622	2.1622	1.0970	1.0970
C2	1.5202		1.8410	2.7323	2.4069	3.7287	1.0970	1.0970	2.1622	2.1622
S3	2.7323	1.8410		4.4044	1.3559	5.1383	2.4337	2.4337	2.9154	2.9154
S4	1.8410	2.7323	4.4044		5.1383	1.3559	2.9154	2.9154	2.4337	2.4337
H5	3.7287	2.4069	1.3559	5.1383		6.0895	2.6514	2.6514	4.0292	4.0292
H6	2.4069	3.7287	5.1383	1.3559	6.0895		4.0292	4.0292	2.6514	2.6514
H7	2.1622	1.0970	2.4337	2.9154	2.6514	4.0292		1.7888	2.4993	3.0735
H8	2.1622	1.0970	2.4337	2.9154	2.6514	4.0292	1.7888		3.0735	2.4993
H9	1.0970	2.1622	2.9154	2.4337	4.0292	2.6514	2.4993	3.0735		1.7888
H10	1.0970	2.1622	2.9154	2.4337	4.0292	2.6514	3.0735	2.4993	1.7888

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	108.382	C1	C2	H7	110.371
C1	C2	H8	110.371	C1	S4	H6	96.500
C2	C1	S4	108.382	C2	C1	H9	110.371
C2	C1	H10	110.371	C2	S3	H5	96.500
S3	C2	H7	109.226	S3	C2	H8	109.226
S4	C1	H9	109.226	S4	C1	H10	109.226
H7	C2	H8	109.238	H9	C1	H10	109.238

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

using model chemistry: B3PW91/aug-cc-pVDZ

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	0.239
2	C	0.239
3	S	0.102
4	S	0.102
5	H	0.094
6	H	0.094
7	H	-0.217
8	H	-0.217
9	H	-0.217
10	H	-0.217

	x	y	z
x	9.194	-0.735	0.000
y	-0.735	13.623	0.000
z	0.000	0.000	8.621

<r²>	215.845
(<r²>)^1/2	14.692

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

using model chemistry: B3PW91/aug-cc-pVDZ

States and conformations

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