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	hartrees
Energy at 0K	-876.259417
Energy at 298.15K	-876.265585
Nuclear repulsion energy	202.551799

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3084	2951	0.00
2	A_g	2714	2597	0.00
3	A_g	1496	1431	0.00
4	A_g	1346	1287	0.00
5	A_g	1119	1070	0.00
6	A_g	907	867	0.00
7	A_g	749	717	0.00
8	A_g	282	270	0.00
9	A_u	3158	3021	8.65
10	A_u	1143	1094	10.11
11	A_u	790	756	7.41
12	A_u	145	138	28.72
13	A_u	82	78	31.38
14	B_g	3135	2999	0.00
15	B_g	1309	1253	0.00
16	B_g	981	938	0.00
17	B_g	150	143	0.00
18	B_u	3093	2959	25.97
19	B_u	2715	2597	6.00
20	B_u	1496	1431	5.65
21	B_u	1260	1206	64.21
22	B_u	900	861	3.76
23	B_u	730	699	7.75
24	B_u	199	191	7.87

Atom	x (Å)	y (Å)	z (Å)
C1	0.484	0.584	0.000
C2	-0.484	-0.584	0.000
S3	0.484	-2.138	0.000
S4	-0.484	2.138	0.000
H5	-0.570	-2.973	0.000
H6	0.570	2.973	0.000
H7	-1.115	-0.551	0.889
H8	-1.115	-0.551	-0.889
H9	1.115	0.551	0.889
H10	1.115	0.551	-0.889

	C1	C2	S3	S4	H5	H6	H7	H8	H9	H10
C1		1.5171	2.7216	1.8308	3.7099	2.3905	2.1526	2.1526	1.0903	1.0903
C2	1.5171		1.8308	2.7216	2.3905	3.7099	1.0903	1.0903	2.1526	2.1526
S3	2.7216	1.8308		4.3836	1.3453	5.1112	2.4219	2.4219	2.9007	2.9007
S4	1.8308	2.7216	4.3836		5.1112	1.3453	2.9007	2.9007	2.4219	2.4219
H5	3.7099	2.3905	1.3453	5.1112		6.0542	2.6370	2.6370	4.0055	4.0055
H6	2.3905	3.7099	5.1112	1.3453	6.0542		4.0055	4.0055	2.6370	2.6370
H7	2.1526	1.0903	2.4219	2.9007	2.6370	4.0055		1.7776	2.4866	3.0566
H8	2.1526	1.0903	2.4219	2.9007	2.6370	4.0055	1.7776		3.0566	2.4866
H9	1.0903	2.1526	2.9007	2.4219	4.0055	2.6370	2.4866	3.0566		1.7776
H10	1.0903	2.1526	2.9007	2.4219	4.0055	2.6370	3.0566	2.4866	1.7776

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	108.400	C1	C2	H7	110.217
C1	C2	H8	110.217	C1	S4	H6	96.444
C2	C1	S4	108.400	C2	C1	H9	110.217
C2	C1	H10	110.217	C2	S3	H5	96.444
S3	C2	H7	109.385	S3	C2	H8	109.385
S4	C1	H9	109.385	S4	C1	H10	109.385
H7	C2	H8	109.216	H9	C1	H10	109.216

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

using model chemistry: mPW1PW91/6-311G**

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	-0.425
2	C	-0.425
3	S	-0.044
4	S	-0.044
5	H	0.090
6	H	0.090
7	H	0.190
8	H	0.190
9	H	0.190
10	H	0.190

	x	y	z
x	7.715	-0.673	0.000
y	-0.673	11.773	0.000
z	0.000	0.000	5.709

<r²>	214.099
(<r²>)^1/2	14.632

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

using model chemistry: mPW1PW91/6-311G**

States and conformations

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