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	hartrees
Energy at 0K	-954.358183
Energy at 298.15K	-954.368905
Nuclear repulsion energy	335.470271

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3089	2938	0.00
2	A_g	3058	2908	0.00
3	A_g	2735	2601	0.00
4	A_g	1518	1444	0.00
5	A_g	1516	1442	0.00
6	A_g	1427	1357	0.00
7	A_g	1304	1240	0.00
8	A_g	1131	1076	0.00
9	A_g	1084	1030	0.00
10	A_g	870	827	0.00
11	A_g	788	749	0.00
12	A_g	338	322	0.00
13	A_g	207	197	0.00
14	A_u	3150	2996	44.03
15	A_u	3113	2961	11.95
16	A_u	1340	1274	1.49
17	A_u	1128	1073	4.20
18	A_u	908	864	2.52
19	A_u	754	717	5.24
20	A_u	209	199	44.95
21	A_u	106	101	8.64
22	A_u	55	53	6.05
23	B_g	3146	2992	0.00
24	B_g	3094	2943	0.00
25	B_g	1352	1286	0.00
26	B_g	1275	1213	0.00
27	B_g	1065	1012	0.00
28	B_g	792	753	0.00
29	B_g	206	196	0.00
30	B_g	140	133	0.00
31	B_u	3091	2940	63.36
32	B_u	3066	2915	14.63
33	B_u	2735	2601	45.29
34	B_u	1535	1459	4.84
35	B_u	1512	1438	4.28
36	B_u	1375	1308	51.25
37	B_u	1252	1191	28.29
38	B_u	1078	1025	0.66
39	B_u	903	859	4.00
40	B_u	750	713	4.42
41	B_u	392	373	5.40
42	B_u	101	96	4.11

Atom	x (Å)	y (Å)	z (Å)
S1	1.445	2.770	0.000
S2	-1.445	-2.770	0.000
C3	1.445	1.280	0.000
C4	-1.445	-1.280	0.000
C5	0.002	0.764	0.000
C6	-0.002	-0.764	0.000
H7	2.477	3.037	0.000
H8	-2.477	-3.037	0.000
H9	-0.509	1.121	0.897
H10	-0.509	1.121	-0.897
H11	0.509	-1.121	0.897
H12	0.509	-1.121	-0.897
H13	-1.960	-0.920	-0.879
H14	-1.960	-0.920	0.879
H15	1.960	0.920	-0.879
H16	1.960	0.920	0.879

	S1	S2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
S1		6.2491	1.4904	4.9757	2.4717	3.8187	1.0658	7.0078	2.7099	2.7099	4.1015	4.1015	5.0974	5.0974	2.1124	2.1124
S2	6.2491		4.9757	1.4904	3.8187	2.4717	7.0078	1.0658	4.1015	4.1015	2.7099	2.7099	2.1124	2.1124	5.0974	5.0974
C3	1.4904	4.9757		3.8610	1.5329	2.5041	2.0378	5.8328	2.1562	2.1562	2.7286	2.7286	4.1481	4.1481	1.0804	1.0804
C4	4.9757	1.4904	3.8610		2.5041	1.5329	5.8328	2.0378	2.7286	2.7286	2.1562	2.1562	1.0804	1.0804	4.1481	4.1481
C5	2.4717	3.8187	1.5329	2.5041		1.5272	3.3608	4.5378	1.0925	1.0925	2.1478	2.1478	2.7305	2.7305	2.1519	2.1519
C6	3.8187	2.4717	2.5041	1.5329	1.5272		4.5378	3.3608	2.1478	2.1478	1.0925	1.0925	2.1519	2.1519	2.7305	2.7305
H7	1.0658	7.0078	2.0378	5.8328	3.3608	4.5378		7.8384	3.6596	3.6596	4.6870	4.6870	6.0097	6.0097	2.3502	2.3502
H8	7.0078	1.0658	5.8328	2.0378	4.5378	3.3608	7.8384		4.6870	4.6870	3.6596	3.6596	2.3502	2.3502	6.0097	6.0097
H9	2.7099	4.1015	2.1562	2.7286	1.0925	2.1478	3.6596	4.6870		1.7944	2.4619	3.0464	3.0700	2.5040	3.0480	2.4770
H10	2.7099	4.1015	2.1562	2.7286	1.0925	2.1478	3.6596	4.6870	1.7944		3.0464	2.4619	2.5040	3.0700	2.4770	3.0480
H11	4.1015	2.7099	2.7286	2.1562	2.1478	1.0925	4.6870	3.6596	2.4619	3.0464		1.7944	3.0480	2.4770	3.0700	2.5040
H12	4.1015	2.7099	2.7286	2.1562	2.1478	1.0925	4.6870	3.6596	3.0464	2.4619	1.7944		2.4770	3.0480	2.5040	3.0700
H13	5.0974	2.1124	4.1481	1.0804	2.7305	2.1519	6.0097	2.3502	3.0700	2.5040	3.0480	2.4770		1.7582	4.3300	4.6734
H14	5.0974	2.1124	4.1481	1.0804	2.7305	2.1519	6.0097	2.3502	2.5040	3.0700	2.4770	3.0480	1.7582		4.6734	4.3300
H15	2.1124	5.0974	1.0804	4.1481	2.1519	2.7305	2.3502	6.0097	3.0480	2.4770	3.0700	2.5040	4.3300	4.6734		1.7582
H16	2.1124	5.0974	1.0804	4.1481	2.1519	2.7305	2.3502	6.0097	2.4770	3.0480	2.5040	3.0700	4.6734	4.3300	1.7582

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	C5	109.673	S1	C3	H15	109.468
S1	C3	H16	109.468	S2	C4	C6	109.673
S2	C4	H13	109.468	S2	C4	H14	109.468
C3	S1	H7	104.498	C3	C5	C6	109.827
C3	C5	H9	109.278	C3	C5	H10	109.278
C4	S2	H8	104.498	C4	C6	C5	109.827
C4	C6	H11	109.278	C4	C6	H12	109.278
C5	C3	H15	109.650	C5	C3	H16	109.650
C5	C6	H11	109.013	C5	C6	H12	109.013
C6	C4	H13	109.650	C6	C4	H14	109.650
C6	C5	H9	109.013	C6	C5	H10	109.013
H9	C5	H10	110.419	H11	C6	H12	110.419
H13	C4	H14	108.916	H15	C3	H16	108.916

All results from a given calculation for C₄H₁₀S₂ (1,4-Butanedithiol)

using model chemistry: HSEh1PBE/6-31G*

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	S	-0.083
2	S	-0.083
3	C	-0.472
4	C	-0.472
5	C	-0.329
6	C	-0.329
7	H	0.108
8	H	0.108
9	H	0.185
10	H	0.185
11	H	0.185
12	H	0.185
13	H	0.203
14	H	0.203
15	H	0.203
16	H	0.203

	x	y	z
x	10.951	2.357	0.000
y	2.357	14.056	0.000
z	0.000	0.000	8.254

<r²>	531.313
(<r²>)^1/2	23.050

All results from a given calculation for C4H10S2 (1,4-Butanedithiol)

using model chemistry: HSEh1PBE/6-31G*

States and conformations

All results from a given calculation for C₄H₁₀S₂ (1,4-Butanedithiol)