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	hartrees
Energy at 0K	-876.212274
Energy at 298.15K	-876.218523
Nuclear repulsion energy	202.702842

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3089	2955	0.00
2	A_g	2734	2615	0.00
3	A_g	1493	1428	0.00
4	A_g	1340	1282	0.00
5	A_g	1115	1067	0.00
6	A_g	905	866	0.00
7	A_g	746	714	0.00
8	A_g	279	267	0.00
9	A_u	3165	3028	5.46
10	A_u	1133	1084	6.27
11	A_u	783	749	3.22
12	A_u	176	168	39.01
13	A_u	95	91	15.68
14	B_g	3143	3007	0.00
15	B_g	1299	1242	0.00
16	B_g	976	933	0.00
17	B_g	177	169	0.00
18	B_u	3097	2963	23.99
19	B_u	2734	2616	16.15
20	B_u	1492	1427	5.89
21	B_u	1250	1196	58.73
22	B_u	896	857	4.50
23	B_u	732	700	7.23
24	B_u	196	187	8.90

Atom	x (Å)	y (Å)	z (Å)
C1	0.485	0.584	0.000
C2	-0.485	-0.584	0.000
S3	0.485	-2.134	0.000
S4	-0.485	2.134	0.000
H5	-0.567	-2.969	0.000
H6	0.567	2.969	0.000
H7	-1.118	-0.547	0.889
H8	-1.118	-0.547	-0.889
H9	1.118	0.547	0.889
H10	1.118	0.547	-0.889

	C1	C2	S3	S4	H5	H6	H7	H8	H9	H10
C1		1.5184	2.7185	1.8290	3.7056	2.3866	2.1539	2.1539	1.0917	1.0917
C2	1.5184		1.8290	2.7185	2.3866	3.7056	1.0917	1.0917	2.1539	2.1539
S3	2.7185	1.8290		4.3778	1.3428	5.1043	2.4245	2.4245	2.8953	2.8953
S4	1.8290	2.7185	4.3778		5.1043	1.3428	2.8953	2.8953	2.4245	2.4245
H5	3.7056	2.3866	1.3428	5.1043		6.0455	2.6380	2.6380	3.9992	3.9992
H6	2.3866	3.7056	5.1043	1.3428	6.0455		3.9992	3.9992	2.6380	2.6380
H7	2.1539	1.0917	2.4245	2.8953	2.6380	3.9992		1.7777	2.4893	3.0589
H8	2.1539	1.0917	2.4245	2.8953	2.6380	3.9992	1.7777		3.0589	2.4893
H9	1.0917	2.1539	2.8953	2.4245	3.9992	2.6380	2.4893	3.0589		1.7777
H10	1.0917	2.1539	2.8953	2.4245	3.9992	2.6380	3.0589	2.4893	1.7777

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	108.253	C1	C2	H7	110.152
C1	C2	H8	110.152	C1	S4	H6	96.400
C2	C1	S4	108.253	C2	C1	H9	110.152
C2	C1	H10	110.152	C2	S3	H5	96.400
S3	C2	H7	109.626	S3	C2	H8	109.626
S4	C1	H9	109.626	S4	C1	H10	109.626
H7	C2	H8	109.019	H9	C1	H10	109.019

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

using model chemistry: B1B95/6-31+G**

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	-0.436
2	C	-0.436
3	S	-0.061
4	S	-0.061
5	H	0.078
6	H	0.078
7	H	0.209
8	H	0.209
9	H	0.209
10	H	0.209

	x	y	z
x	7.903	-0.771	0.000
y	-0.771	11.793	0.000
z	0.000	0.000	7.659

<r²>	213.604
(<r²>)^1/2	14.615

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

using model chemistry: B1B95/6-31+G**

States and conformations

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