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	hartrees
Energy at 0K	-876.178432
Energy at 298.15K	-876.184631
Nuclear repulsion energy	202.498323

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3106	2946	0.00
2	A_g	2736	2595	0.00
3	A_g	1525	1446	0.00
4	A_g	1368	1298	0.00
5	A_g	1127	1068	0.00
6	A_g	917	870	0.00
7	A_g	756	717	0.00
8	A_g	283	268	0.00
9	A_u	3181	3016	9.47
10	A_u	1159	1099	5.10
11	A_u	794	753	4.31
12	A_u	154	146	32.81
13	A_u	88	83	29.50
14	B_g	3159	2995	0.00
15	B_g	1325	1257	0.00
16	B_g	994	942	0.00
17	B_g	159	151	0.00
18	B_u	3115	2954	25.28
19	B_u	2737	2595	34.70
20	B_u	1525	1446	6.42
21	B_u	1277	1211	56.86
22	B_u	911	864	5.55
23	B_u	739	701	7.35
24	B_u	202	192	8.99

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.760	0.000
C2	0.000	-0.760	0.000
S3	1.738	-1.333	0.000
S4	-1.738	1.333	0.000
H5	1.465	-2.650	0.000
H6	-1.465	2.650	0.000
H7	-0.511	-1.137	0.889
H8	-0.511	-1.137	-0.889
H9	0.511	1.137	0.889
H10	0.511	1.137	-0.889

	C1	C2	S3	S4	H5	H6	H7	H8	H9	H10
C1		1.5202	2.7212	1.8305	3.7118	2.3915	2.1563	2.1563	1.0925	1.0925
C2	1.5202		1.8305	2.7212	2.3915	3.7118	1.0925	1.0925	2.1563	2.1563
S3	2.7212	1.8305		4.3818	1.3449	5.1120	2.4270	2.4270	2.8978	2.8978
S4	1.8305	2.7212	4.3818		5.1120	1.3449	2.8978	2.8978	2.4270	2.4270
H5	3.7118	2.3915	1.3449	5.1120		6.0566	2.6434	2.6434	4.0051	4.0051
H6	2.3915	3.7118	5.1120	1.3449	6.0566		4.0051	4.0051	2.6434	2.6434
H7	2.1563	1.0925	2.4270	2.8978	2.6434	4.0051		1.7778	2.4929	3.0619
H8	2.1563	1.0925	2.4270	2.8978	2.6434	4.0051	1.7778		3.0619	2.4929
H9	1.0925	2.1563	2.8978	2.4270	4.0051	2.6434	2.4929	3.0619		1.7778
H10	1.0925	2.1563	2.8978	2.4270	4.0051	2.6434	3.0619	2.4929	1.7778

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	108.255	C1	C2	H7	110.167
C1	C2	H8	110.167	C1	S4	H6	96.528
C2	C1	S4	108.255	C2	C1	H9	110.167
C2	C1	H10	110.167	C2	S3	H5	96.528
S3	C2	H7	109.667	S3	C2	H8	109.667
S4	C1	H9	109.667	S4	C1	H10	109.667
H7	C2	H8	108.909	H9	C1	H10	108.909

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

using model chemistry: mPW1PW91/6-31G*

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	-0.487
2	C	-0.487
3	S	-0.076
4	S	-0.076
5	H	0.115
6	H	0.115
7	H	0.224
8	H	0.224
9	H	0.224
10	H	0.224

<r²>	213.664
(<r²>)^1/2	14.617

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

using model chemistry: mPW1PW91/6-31G*

States and conformations

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