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	hartrees
Energy at 0K	-873.765658
Energy at 298.15K	-873.771544
Nuclear repulsion energy	204.509186

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2977	2944	0.00
2	A_g	2627	2598	0.00
3	A_g	1413	1397	0.00
4	A_g	1256	1242	0.00
5	A_g	1103	1091	0.00
6	A_g	879	870	0.00
7	A_g	736	728	0.00
8	A_g	276	273	0.00
9	A_u	3050	3016	1.84
10	A_u	1066	1055	6.28
11	A_u	758	749	4.15
12	A_u	129	128	9.44
13	A_u	28	28	36.85
14	B_g	3025	2992	0.00
15	B_g	1239	1225	0.00
16	B_g	924	914	0.00
17	B_g	118	117	0.00
18	B_u	2988	2955	15.61
19	B_u	2627	2599	1.05
20	B_u	1416	1400	8.92
21	B_u	1170	1158	25.26
22	B_u	848	838	0.59
23	B_u	733	725	3.99
24	B_u	189	187	6.62

Atom	x (Å)	y (Å)	z (Å)
C1	0.484	0.573	0.000
C2	-0.484	-0.573	0.000
S3	0.484	-2.103	0.000
S4	-0.484	2.103	0.000
H5	-0.569	-2.956	0.000
H6	0.569	2.956	0.000
H7	-1.122	-0.531	0.894
H8	-1.122	-0.531	-0.894
H9	1.122	0.531	0.894
H10	1.122	0.531	-0.894

	C1	C2	S3	S4	H5	H6	H7	H8	H9	H10
C1		1.5001	2.6762	1.8108	3.6825	2.3842	2.1446	2.1446	1.0996	1.0996
C2	1.5001		1.8108	2.6762	2.3842	3.6825	1.0996	1.0996	2.1446	2.1446
S3	2.6762	1.8108		4.3165	1.3551	5.0597	2.4191	2.4191	2.8544	2.8544
S4	1.8108	2.6762	4.3165		5.0597	1.3551	2.8544	2.8544	2.4191	2.4191
H5	3.6825	2.3842	1.3551	5.0597		6.0200	2.6428	2.6428	3.9773	3.9773
H6	2.3842	3.6825	5.0597	1.3551	6.0200		3.9773	3.9773	2.6428	2.6428
H7	2.1446	1.0996	2.4191	2.8544	2.6428	3.9773		1.7889	2.4832	3.0605
H8	2.1446	1.0996	2.4191	2.8544	2.6428	3.9773	1.7889		3.0605	2.4832
H9	1.0996	2.1446	2.8544	2.4191	3.9773	2.6428	2.4832	3.0605		1.7889
H10	1.0996	2.1446	2.8544	2.4191	3.9773	2.6428	3.0605	2.4832	1.7889

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	107.494	C1	C2	H7	110.212
C1	C2	H8	110.212	C1	S4	H6	96.662
C2	C1	S4	107.494	C2	C1	H9	110.212
C2	C1	H10	110.212	C2	S3	H5	96.662
S3	C2	H7	110.027	S3	C2	H8	110.027
S4	C1	H9	110.027	S4	C1	H10	110.027
H7	C2	H8	108.861	H9	C1	H10	108.861

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

using model chemistry: LSDA/cc-pVTZ

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	-0.262
2	C	-0.262
3	S	-0.148
4	S	-0.148
5	H	0.111
6	H	0.111
7	H	0.150
8	H	0.150
9	H	0.150
10	H	0.150

	x	y	z
x	8.547	-0.550	0.000
y	-0.550	12.931	0.000
z	0.000	0.000	6.777

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/cc-pVTZ

States and conformations

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