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	hartrees
Energy at 0K	-876.305092
Energy at 298.15K	-876.311102
Nuclear repulsion energy	201.577919

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3057	2958	0.00
2	A_g	2674	2588	0.00
3	A_g	1493	1444	0.00
4	A_g	1322	1279	0.00
5	A_g	1092	1056	0.00
6	A_g	879	851	0.00
7	A_g	728	704	0.00
8	A_g	276	267	0.00
9	A_u	3123	3021	4.49
10	A_u	1123	1086	4.09
11	A_u	779	754	3.13
12	A_u	128	124	9.21
13	A_u	61	59	26.74
14	B_g	3100	2999	0.00
15	B_g	1299	1257	0.00
16	B_g	967	936	0.00
17	B_g	125	121	0.00
18	B_u	3067	2967	21.17
19	B_u	2675	2588	3.64
20	B_u	1497	1449	6.31
21	B_u	1244	1204	40.11
22	B_u	884	855	1.97
23	B_u	698	675	8.31
24	B_u	198	191	6.29

Atom	x (Å)	y (Å)	z (Å)
C1	0.486	0.585	0.000
C2	-0.486	-0.585	0.000
S3	0.486	-2.152	0.000
S4	-0.486	2.152	0.000
H5	-0.567	-2.989	0.000
H6	0.567	2.989	0.000
H7	-1.116	-0.557	0.886
H8	-1.116	-0.557	-0.886
H9	1.116	0.557	0.886
H10	1.116	0.557	-0.886

	C1	C2	S3	S4	H5	H6	H7	H8	H9	H10
C1		1.5208	2.7369	1.8437	3.7256	2.4052	2.1581	2.1581	1.0880	1.0880
C2	1.5208		1.8437	2.7369	2.4052	3.7256	1.0880	1.0880	2.1581	2.1581
S3	2.7369	1.8437		4.4121	1.3448	5.1413	2.4279	2.4279	2.9195	2.9195
S4	1.8437	2.7369	4.4121		5.1413	1.3448	2.9195	2.9195	2.4279	2.4279
H5	3.7256	2.4052	1.3448	5.1413		6.0842	2.6456	2.6456	4.0242	4.0242
H6	2.4052	3.7256	5.1413	1.3448	6.0842		4.0242	4.0242	2.6456	2.6456
H7	2.1581	1.0880	2.4279	2.9195	2.6456	4.0242		1.7727	2.4954	3.0609
H8	2.1581	1.0880	2.4279	2.9195	2.6456	4.0242	1.7727		3.0609	2.4954
H9	1.0880	2.1581	2.9195	2.4279	4.0242	2.6456	2.4954	3.0609		1.7727
H10	1.0880	2.1581	2.9195	2.4279	4.0242	2.6456	3.0609	2.4954	1.7727

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	108.487	C1	C2	H7	110.531
C1	C2	H8	110.531	C1	S4	H6	96.682
C2	C1	S4	108.487	C2	C1	H9	110.531
C2	C1	H10	110.531	C2	S3	H5	96.682
S3	C2	H7	109.078	S3	C2	H8	109.078
S4	C1	H9	109.078	S4	C1	H10	109.078
H7	C2	H8	109.105	H9	C1	H10	109.105

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

using model chemistry: B3LYP/aug-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	-0.283
2	C	-0.283
3	S	-0.205
4	S	-0.205
5	H	0.053
6	H	0.053
7	H	0.218
8	H	0.218
9	H	0.218
10	H	0.218

	x	y	z
x	9.370	-0.751	0.000
y	-0.751	13.848	0.000
z	0.000	0.000	8.912

<r²>	216.539
(<r²>)^1/2	14.715

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

using model chemistry: B3LYP/aug-cc-pVTZ

States and conformations

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