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	hartrees
Energy at 0K	-871.838272
Energy at 298.15K	-871.844127
Nuclear repulsion energy	196.869369

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3111	3002	0.00
2	A_g	2467	2381	0.00
3	A_g	1539	1485	0.00
4	A_g	1339	1292	0.00
5	A_g	1086	1048	0.00
6	A_g	852	822	0.00
7	A_g	691	667	0.00
8	A_g	269	260	0.00
9	A_u	3193	3081	7.34
10	A_u	1155	1114	1.80
11	A_u	795	767	6.40
12	A_u	111	107	3.88
13	A_u	54	52	71.95
14	B_g	3168	3057	0.00
15	B_g	1344	1297	0.00
16	B_g	952	919	0.00
17	B_g	99	95	0.00
18	B_u	3121	3012	12.16
19	B_u	2468	2382	66.45
20	B_u	1541	1487	10.56
21	B_u	1274	1229	51.94
22	B_u	862	832	7.99
23	B_u	650	627	18.40
24	B_u	198	191	11.19

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.761	0.000
C2	0.000	-0.761	0.000
S3	1.836	-1.327	0.000
S4	-1.836	1.327	0.000
H5	1.571	-2.677	0.000
H6	-1.571	2.677	0.000
H7	-0.478	-1.154	0.897
H8	-0.478	-1.154	-0.897
H9	0.478	1.154	0.897
H10	0.478	1.154	-0.897

	C1	C2	S3	S4	H5	H6	H7	H8	H9	H10
C1		1.5227	2.7810	1.9213	3.7802	2.4773	2.1689	2.1689	1.0901	1.0901
C2	1.5227		1.9213	2.7810	2.4773	3.7802	1.0901	1.0901	2.1689	2.1689
S3	2.7810	1.9213		4.5312	1.3757	5.2575	2.4881	2.4881	2.9679	2.9679
S4	1.9213	2.7810	4.5312		5.2575	1.3757	2.9679	2.9679	2.4881	2.4881
H5	3.7802	2.4773	1.3757	5.2575		6.2077	2.7057	2.7057	4.0841	4.0841
H6	2.4773	3.7802	5.2575	1.3757	6.2077		4.0841	4.0841	2.7057	2.7057
H7	2.1689	1.0901	2.4881	2.9679	2.7057	4.0841		1.7946	2.4991	3.0767
H8	2.1689	1.0901	2.4881	2.9679	2.7057	4.0841	1.7946		3.0767	2.4991
H9	1.0901	2.1689	2.9679	2.4881	4.0841	2.7057	2.4991	3.0767		1.7946
H10	1.0901	2.1689	2.9679	2.4881	4.0841	2.7057	3.0767	2.4991	1.7946

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	107.133	C1	C2	H7	111.138
C1	C2	H8	111.138	C1	S4	H6	96.005
C2	C1	S4	107.133	C2	C1	H9	111.138
C2	C1	H10	111.138	C2	S3	H5	96.005
S3	C2	H7	108.236	S3	C2	H8	108.236
S4	C1	H9	108.236	S4	C1	H10	108.236
H7	C2	H8	110.800	H9	C1	H10	110.800

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

using model chemistry: B3LYP/3-21G

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	-0.598	-0.250
2	C	-0.598	-0.254
3	S	0.017	-0.350
4	S	0.017	-0.349
5	H	0.080	0.214
6	H	0.080	0.211
7	H	0.251	0.195
8	H	0.251	0.195
9	H	0.251	0.195
10	H	0.251	0.195

	x	y	z
x	9.312	-2.331	0.000
y	-2.331	8.959	0.000
z	0.000	0.000	4.362

<r²>	226.048
(<r²>)^1/2	15.035

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

using model chemistry: B3LYP/3-21G

States and conformations

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