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	hartrees
Energy at 0K	-876.193190
Energy at 298.15K	-876.199357
Nuclear repulsion energy	202.464558

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3097	2947	0.00
2	A_g	2734	2603	0.00
3	A_g	1502	1429	0.00
4	A_g	1354	1289	0.00
5	A_g	1121	1067	0.00
6	A_g	912	868	0.00
7	A_g	752	715	0.00
8	A_g	283	269	0.00
9	A_u	3173	3020	4.81
10	A_u	1144	1089	6.12
11	A_u	788	750	3.51
12	A_u	146	139	27.29
13	A_u	86	82	29.91
14	B_g	3152	3000	0.00
15	B_g	1310	1247	0.00
16	B_g	984	937	0.00
17	B_g	145	138	0.00
18	B_u	3105	2955	23.18
19	B_u	2735	2603	15.73
20	B_u	1501	1428	6.58
21	B_u	1265	1204	57.02
22	B_u	905	861	4.62
23	B_u	736	701	7.16
24	B_u	202	192	9.14

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.760	0.000
C2	0.000	-0.760	0.000
S3	1.738	-1.335	0.000
S4	-1.738	1.335	0.000
H5	1.465	-2.651	0.000
H6	-1.465	2.651	0.000
H7	-0.510	-1.137	0.889
H8	-0.510	-1.137	-0.889
H9	0.510	1.137	0.889
H10	0.510	1.137	-0.889

	C1	C2	S3	S4	H5	H6	H7	H8	H9	H10
C1		1.5196	2.7224	1.8312	3.7120	2.3921	2.1557	2.1557	1.0921	1.0921
C2	1.5196		1.8312	2.7224	2.3921	3.7120	1.0921	1.0921	2.1557	2.1557
S3	2.7224	1.8312		4.3841	1.3436	5.1139	2.4260	2.4260	2.8999	2.8999
S4	1.8312	2.7224	4.3841		5.1139	1.3436	2.8999	2.8999	2.4260	2.4260
H5	3.7120	2.3921	1.3436	5.1139		6.0575	2.6429	2.6429	4.0058	4.0058
H6	2.3921	3.7120	5.1139	1.3436	6.0575		4.0058	4.0058	2.6429	2.6429
H7	2.1557	1.0921	2.4260	2.8999	2.6429	4.0058		1.7782	2.4915	3.0610
H8	2.1557	1.0921	2.4260	2.8999	2.6429	4.0058	1.7782		3.0610	2.4915
H9	1.0921	2.1557	2.8999	2.4260	4.0058	2.6429	2.4915	3.0610		1.7782
H10	1.0921	2.1557	2.8999	2.4260	4.0058	2.6429	3.0610	2.4915	1.7782

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	108.319	C1	C2	H7	110.179
C1	C2	H8	110.179	C1	S4	H6	96.582
C2	C1	S4	108.319	C2	C1	H9	110.179
C2	C1	H10	110.179	C2	S3	H5	96.582
S3	C2	H7	109.574	S3	C2	H8	109.574
S4	C1	H9	109.574	S4	C1	H10	109.574
H7	C2	H8	109.002	H9	C1	H10	109.002

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

using model chemistry: mPW1PW91/6-31+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	-0.440
2	C	-0.440
3	S	-0.076
4	S	-0.076
5	H	0.081
6	H	0.081
7	H	0.218
8	H	0.218
9	H	0.218
10	H	0.218

<r²>	214.160
(<r²>)^1/2	14.634

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

using model chemistry: mPW1PW91/6-31+G**

States and conformations

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