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	hartrees
Energy at 0K	-875.930708
Energy at 298.15K	-875.936814
HF Energy	-875.697866
Nuclear repulsion energy	202.367838

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3081	2956	0.00
2	A_g	2715	2605	0.00
3	A_g	1504	1443	0.00
4	A_g	1331	1277	0.00
5	A_g	1106	1061	0.00
6	A_g	895	858	0.00
7	A_g	741	711	0.00
8	A_g	280	268	0.00
9	A_u	3151	3023	7.57
10	A_u	1129	1083	4.62
11	A_u	785	753	2.61
12	A_u	139	133	16.03
13	A_u	71	68	26.27
14	B_g	3128	3001	0.00
15	B_g	1307	1254	0.00
16	B_g	975	936	0.00
17	B_g	140	134	0.00
18	B_u	3090	2965	23.33
19	B_u	2715	2605	4.92
20	B_u	1508	1447	5.70
21	B_u	1249	1198	40.79
22	B_u	890	854	1.71
23	B_u	719	690	6.95
24	B_u	199	191	6.53

Atom	x (Å)	y (Å)	z (Å)
C1	0.487	0.582	0.000
C2	-0.487	-0.582	0.000
S3	0.487	-2.140	0.000
S4	-0.487	2.140	0.000
H5	-0.565	-2.970	0.000
H6	0.565	2.970	0.000
H7	-1.115	-0.552	0.886
H8	-1.115	-0.552	-0.886
H9	1.115	0.552	0.886
H10	1.115	0.552	-0.886

	C1	C2	S3	S4	H5	H6	H7	H8	H9	H10
C1		1.5180	2.7219	1.8366	3.7051	2.3894	2.1542	2.1542	1.0870	1.0870
C2	1.5180		1.8366	2.7219	2.3894	3.7051	1.0870	1.0870	2.1542	2.1542
S3	2.7219	1.8366		4.3885	1.3402	5.1106	2.4231	2.4231	2.9030	2.9030
S4	1.8366	2.7219	4.3885		5.1106	1.3402	2.9030	2.9030	2.4231	2.4231
H5	3.7051	2.3894	1.3402	5.1106		6.0473	2.6335	2.6335	4.0024	4.0024
H6	2.3894	3.7051	5.1106	1.3402	6.0473		4.0024	4.0024	2.6335	2.6335
H7	2.1542	1.0870	2.4231	2.9030	2.6335	4.0024		1.7726	2.4895	3.0561
H8	2.1542	1.0870	2.4231	2.9030	2.6335	4.0024	1.7726		3.0561	2.4895
H9	1.0870	2.1542	2.9030	2.4231	4.0024	2.6335	2.4895	3.0561		1.7726
H10	1.0870	2.1542	2.9030	2.4231	4.0024	2.6335	3.0561	2.4895	1.7726

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	108.088	C1	C2	H7	110.480
C1	C2	H8	110.480	C1	S4	H6	96.302
C2	C1	S4	108.088	C2	C1	H9	110.480
C2	C1	H10	110.480	C2	S3	H5	96.302
S3	C2	H7	109.260	S3	C2	H8	109.260
S4	C1	H9	109.260	S4	C1	H10	109.260
H7	C2	H8	109.245	H9	C1	H10	109.245

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

using model chemistry: B2PLYP/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	-0.176
2	C	-0.176
3	S	-0.169
4	S	-0.169
5	H	0.092
6	H	0.092
7	H	0.126
8	H	0.126
9	H	0.126
10	H	0.126

	x	y	z
x	8.236	-0.651	0.000
y	-0.651	12.489	0.000
z	0.000	0.000	6.560

<r²>	214.547
(<r²>)^1/2	14.647

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

using model chemistry: B2PLYP/cc-pVTZ

States and conformations

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