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	hartrees
Energy at 0K	-876.209920
Energy at 298.15K
HF Energy	-876.209920
Nuclear repulsion energy	202.127845

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3085	2946	0.00
2	A_g	2739	2615	0.00
3	A_g	1496	1428	0.00
4	A_g	1358	1296	0.00
5	A_g	1110	1060	0.00
6	A_g	899	858	0.00
7	A_g	743	709	0.00
8	A_g	284	272	0.00
9	A_u	3159	3016	8.44
10	A_u	1148	1096	5.85
11	A_u	780	745	2.82
12	A_u	110	105	0.11
13	A_u	129i	123i	58.72
14	B_g	3137	2996	0.00
15	B_g	1313	1254	0.00
16	B_g	977	933	0.00
17	B_g	71i	68i	0.00
18	B_u	3093	2954	24.77
19	B_u	2739	2616	9.82
20	B_u	1495	1427	6.90
21	B_u	1269	1212	53.32
22	B_u	889	849	3.13
23	B_u	730	698	8.41
24	B_u	198	189	8.69

Atom	x (Å)	y (Å)	z (Å)
C1	0.485	0.585	0.000
C2	-0.485	-0.585	0.000
S3	0.485	-2.140	0.000
S4	-0.485	2.140	0.000
H5	-0.572	-2.974	0.000
H6	0.572	2.974	0.000
H7	-1.116	-0.548	0.888
H8	-1.116	-0.548	-0.888
H9	1.116	0.548	0.888
H10	1.116	0.548	-0.888

	C1	C2	S3	S4	H5	H6	H7	H8	H9	H10
C1		1.5198	2.7242	1.8330	3.7124	2.3910	2.1532	2.1532	1.0896	1.0896
C2	1.5198		1.8330	2.7242	2.3910	3.7124	1.0896	1.0896	2.1532	2.1532
S3	2.7242	1.8330		4.3877	1.3468	5.1143	2.4257	2.4257	2.9001	2.9001
S4	1.8330	2.7242	4.3877		5.1143	1.3468	2.9001	2.9001	2.4257	2.4257
H5	3.7124	2.3910	1.3468	5.1143		6.0570	2.6398	2.6398	4.0055	4.0055
H6	2.3910	3.7124	5.1143	1.3468	6.0570		4.0055	4.0055	2.6398	2.6398
H7	2.1532	1.0896	2.4257	2.9001	2.6398	4.0055		1.7759	2.4865	3.0556
H8	2.1532	1.0896	2.4257	2.9001	2.6398	4.0055	1.7759		3.0556	2.4865
H9	1.0896	2.1532	2.9001	2.4257	4.0055	2.6398	2.4865	3.0556		1.7759
H10	1.0896	2.1532	2.9001	2.4257	4.0055	2.6398	3.0556	2.4865	1.7759

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	108.320	C1	C2	H7	110.118
C1	C2	H8	110.118	C1	S4	H6	96.313
C2	C1	S4	108.320	C2	C1	H9	110.118
C2	C1	H10	110.118	C2	S3	H5	96.313
S3	C2	H7	109.553	S3	C2	H8	109.553
S4	C1	H9	109.553	S4	C1	H10	109.553
H7	C2	H8	109.165	H9	C1	H10	109.165

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

using model chemistry: wB97X-D/TZVP

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	-0.297
2	C	-0.297
3	S	-0.117
4	S	-0.117
5	H	0.092
6	H	0.092
7	H	0.161
8	H	0.161
9	H	0.161
10	H	0.161

	x	y	z
x	7.823	-0.749	0.000
y	-0.749	11.835	0.000
z	0.000	0.000	6.100

<r²>	214.781
(<r²>)^1/2	14.655

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

using model chemistry: wB97X-D/TZVP

States and conformations

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