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	hartrees
Energy at 0K	-876.302585
Energy at 298.15K	-876.308705
Nuclear repulsion energy	201.544745

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3059	2956	0.00
2	A_g	2668	2579	0.00
3	A_g	1494	1444	0.00
4	A_g	1322	1278	0.00
5	A_g	1095	1059	0.00
6	A_g	883	853	0.00
7	A_g	728	703	0.00
8	A_g	275	266	0.00
9	A_u	3125	3020	8.81
10	A_u	1122	1085	4.48
11	A_u	781	754	2.99
12	A_u	148	143	21.09
13	A_u	79	76	19.41
14	B_g	3101	2998	0.00
15	B_g	1300	1257	0.00
16	B_g	967	934	0.00
17	B_g	150	145	0.00
18	B_u	3069	2966	24.33
19	B_u	2669	2580	7.02
20	B_u	1498	1448	5.62
21	B_u	1245	1203	39.61
22	B_u	888	859	1.61
23	B_u	697	674	7.87
24	B_u	200	193	6.51

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.760	0.000
C2	0.000	-0.760	0.000
S3	1.749	-1.346	0.000
S4	-1.749	1.346	0.000
H5	1.471	-2.663	0.000
H6	-1.471	2.663	0.000
H7	-0.503	-1.141	0.886
H8	-0.503	-1.141	-0.886
H9	0.503	1.141	0.886
H10	0.503	1.141	-0.886

	C1	C2	S3	S4	H5	H6	H7	H8	H9	H10
C1		1.5196	2.7371	1.8445	3.7252	2.4052	2.1569	2.1569	1.0880	1.0880
C2	1.5196		1.8445	2.7371	2.4052	3.7252	1.0880	1.0880	2.1569	2.1569
S3	2.7371	1.8445		4.4134	1.3458	5.1415	2.4286	2.4286	2.9194	2.9194
S4	1.8445	2.7371	4.4134		5.1415	1.3458	2.9194	2.9194	2.4286	2.4286
H5	3.7252	2.4052	1.3458	5.1415		6.0840	2.6452	2.6452	4.0239	4.0239
H6	2.4052	3.7252	5.1415	1.3458	6.0840		4.0239	4.0239	2.6452	2.6452
H7	2.1569	1.0880	2.4286	2.9194	2.6452	4.0239		1.7725	2.4942	3.0599
H8	2.1569	1.0880	2.4286	2.9194	2.6452	4.0239	1.7725		3.0599	2.4942
H9	1.0880	2.1569	2.9194	2.4286	4.0239	2.6452	2.4942	3.0599		1.7725
H10	1.0880	2.1569	2.9194	2.4286	4.0239	2.6452	3.0599	2.4942	1.7725

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	108.520	C1	C2	H7	110.522
C1	C2	H8	110.522	C1	S4	H6	96.613
C2	C1	S4	108.520	C2	C1	H9	110.522
C2	C1	H10	110.522	C2	S3	H5	96.613
S3	C2	H7	109.081	S3	C2	H8	109.081
S4	C1	H9	109.081	S4	C1	H10	109.081
H7	C2	H8	109.085	H9	C1	H10	109.085

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

using model chemistry: B3LYP/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	ESP
1	C	-0.179	-0.179
2	C	-0.179	-0.210
3	S	-0.156	-0.288
4	S	-0.156	-0.289
5	H	0.088	0.170
6	H	0.088	0.166
7	H	0.123	0.160
8	H	0.123	0.160
9	H	0.123	0.155
10	H	0.123	0.155

	x	y	z
x	10.790	-2.296	0.000
y	-2.296	10.323	0.000
z	0.000	0.000	6.629

<r²>	216.358
(<r²>)^1/2	14.709

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

using model chemistry: B3LYP/cc-pVTZ

States and conformations

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