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	hartrees
Energy at 0K	-47.516517
Energy at 298.15K	-47.527384
Nuclear repulsion energy	128.629025

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3212	2931	0.00
2	A_g	3165	2888	0.00
3	A_g	2690	2454	0.00
4	A_g	1643	1499	0.00
5	A_g	1623	1481	0.00
6	A_g	1532	1398	0.00
7	A_g	1411	1288	0.00
8	A_g	1181	1078	0.00
9	A_g	1131	1032	0.00
10	A_g	886	809	0.00
11	A_g	774	707	0.00
12	A_g	351	321	0.00
13	A_g	214	195	0.00
14	A_u	3292	3004	71.31
15	A_u	3228	2945	40.03
16	A_u	1434	1309	1.17
17	A_u	1206	1100	2.54
18	A_u	979	894	1.34
19	A_u	811	740	4.29
20	A_u	176	161	50.35
21	A_u	100	92	22.71
22	A_u	55	51	10.43
23	B_g	3288	3000	0.00
24	B_g	3205	2925	0.00
25	B_g	1445	1318	0.00
26	B_g	1372	1252	0.00
27	B_g	1149	1049	0.00
28	B_g	854	779	0.00
29	B_g	171	156	0.00
30	B_g	135	123	0.00
31	B_u	3213	2932	88.32
32	B_u	3168	2890	44.37
33	B_u	2690	2454	56.92
34	B_u	1655	1511	7.04
35	B_u	1621	1479	4.95
36	B_u	1482	1353	65.56
37	B_u	1366	1246	49.41
38	B_u	1121	1023	1.45
39	B_u	921	840	12.53
40	B_u	731	667	19.35
41	B_u	408	372	11.75
42	B_u	105	96	5.81

Atom	x (Å)	y (Å)	z (Å)
S1	1.350	3.228	0.000
S2	-1.350	-3.228	0.000
C3	1.430	1.336	0.000
C4	-1.430	-1.336	0.000
C5	0.000	0.773	0.000
C6	0.000	-0.773	0.000
H7	2.692	3.482	0.000
H8	-2.692	-3.482	0.000
H9	-0.531	1.140	0.874
H10	-0.531	1.140	-0.874
H11	0.531	-1.140	0.874
H12	0.531	-1.140	-0.874
H13	-1.972	-1.025	-0.883
H14	-1.972	-1.025	0.883
H15	1.972	1.025	-0.883
H16	1.972	1.025	0.883

	S1	S2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
S1		6.9977	1.8937	5.3435	2.8020	4.2222	1.3658	7.8334	2.9436	2.9436	4.5289	4.5289	5.4680	5.4680	2.4534	2.4534
S2	6.9977		5.3435	1.8937	4.2222	2.8020	7.8334	1.3658	4.5289	4.5289	2.9436	2.9436	2.4534	2.4534	5.4680	5.4680
C3	1.8937	5.3435		3.9129	1.5364	2.5473	2.4901	6.3403	2.1559	2.1559	2.7747	2.7747	4.2332	4.2332	1.0819	1.0819
C4	5.3435	1.8937	3.9129		2.5473	1.5364	6.3403	2.4901	2.7747	2.7747	2.1559	2.1559	1.0819	1.0819	4.2332	4.2332
C5	2.8020	4.2222	1.5364	2.5473		1.5453	3.8195	5.0348	1.0869	1.0869	2.1689	2.1689	2.8103	2.8103	2.1751	2.1751
C6	4.2222	2.8020	2.5473	1.5364	1.5453		5.0348	3.8195	2.1689	2.1689	1.0869	1.0869	2.1751	2.1751	2.8103	2.8103
H7	1.3658	7.8334	2.4901	6.3403	3.8195	5.0348		8.8028	4.0795	4.0795	5.1763	5.1763	6.5454	6.5454	2.7087	2.7087
H8	7.8334	1.3658	6.3403	2.4901	5.0348	3.8195	8.8028		5.1763	5.1763	4.0795	4.0795	2.7087	2.7087	6.5454	6.5454
H9	2.9436	4.5289	2.1559	2.7747	1.0869	2.1689	4.0795	5.1763		1.7483	2.5153	3.0632	3.1381	2.5999	3.0605	2.5058
H10	2.9436	4.5289	2.1559	2.7747	1.0869	2.1689	4.0795	5.1763	1.7483		3.0632	2.5153	2.5999	3.1381	2.5058	3.0605
H11	4.5289	2.9436	2.7747	2.1559	2.1689	1.0869	5.1763	4.0795	2.5153	3.0632		1.7483	3.0605	2.5058	3.1381	2.5999
H12	4.5289	2.9436	2.7747	2.1559	2.1689	1.0869	5.1763	4.0795	3.0632	2.5153	1.7483		2.5058	3.0605	2.5999	3.1381
H13	5.4680	2.4534	4.2332	1.0819	2.8103	2.1751	6.5454	2.7087	3.1381	2.5999	3.0605	2.5058		1.7661	4.4442	4.7822
H14	5.4680	2.4534	4.2332	1.0819	2.8103	2.1751	6.5454	2.7087	2.5999	3.1381	2.5058	3.0605	1.7661		4.7822	4.4442
H15	2.4534	5.4680	1.0819	4.2332	2.1751	2.8103	2.7087	6.5454	3.0605	2.5058	3.1381	2.5999	4.4442	4.7822		1.7661
H16	2.4534	5.4680	1.0819	4.2332	2.1751	2.8103	2.7087	6.5454	2.5058	3.0605	2.5999	3.1381	4.7822	4.4442	1.7661

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	C5	109.104	S1	C3	H15	107.948
S1	C3	H16	107.948	S2	C4	C6	109.104
S2	C4	H13	107.948	S2	C4	H14	107.948
C3	S1	H7	98.328	C3	C5	C6	111.499
C3	C5	H9	109.337	C3	C5	H10	109.337
C4	S2	H8	98.328	C4	C6	C5	111.499
C4	C6	H11	109.337	C4	C6	H12	109.337
C5	C3	H15	111.157	C5	C3	H16	111.157
C5	C6	H11	109.746	C5	C6	H12	109.746
C6	C4	H13	111.157	C6	C4	H14	111.157
C6	C5	H9	109.746	C6	C5	H10	109.746
H9	C5	H10	107.071	H11	C6	H12	107.071
H13	C4	H14	109.417	H15	C3	H16	109.417

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

using model chemistry: HF/CEP-121G

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	0.046
2	S	0.046
3	C	-0.560
4	C	-0.560
5	C	-0.185
6	C	-0.185
7	H	0.050
8	H	0.050
9	H	0.146
10	H	0.146
11	H	0.146
12	H	0.146
13	H	0.178
14	H	0.178
15	H	0.178
16	H	0.178

	x	y	z
x	11.151	2.256	0.000
y	2.256	15.627	0.000
z	0.000	0.000	8.333

<r²>	288.331
(<r²>)^1/2	16.980

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

using model chemistry: HF/CEP-121G

States and conformations

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