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	hartrees
Energy at 0K	-48.826173
Energy at 298.15K	-48.836527
Nuclear repulsion energy	127.387593

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3029	2951	0.00
2	A_g	2992	2915	0.00
3	A_g	2476	2413	0.00
4	A_g	1519	1481	0.00
5	A_g	1500	1461	0.00
6	A_g	1394	1359	0.00
7	A_g	1283	1250	0.00
8	A_g	1096	1068	0.00
9	A_g	1046	1019	0.00
10	A_g	808	787	0.00
11	A_g	709	691	0.00
12	A_g	324	316	0.00
13	A_g	195	190	0.00
14	A_u	3107	3028	77.10
15	A_u	3054	2976	25.79
16	A_u	1320	1286	0.80
17	A_u	1101	1073	3.56
18	A_u	900	877	2.64
19	A_u	757	738	7.26
20	A_u	150	146	36.78
21	A_u	85	83	18.36
22	A_u	49	48	8.81
23	B_g	3102	3023	0.00
24	B_g	3031	2954	0.00
25	B_g	1335	1301	0.00
26	B_g	1256	1224	0.00
27	B_g	1040	1014	0.00
28	B_g	791	771	0.00
29	B_g	147	143	0.00
30	B_g	124	121	0.00
31	B_u	3030	2953	87.94
32	B_u	2997	2921	30.63
33	B_u	2476	2413	80.98
34	B_u	1536	1497	7.52
35	B_u	1497	1459	3.03
36	B_u	1353	1319	54.29
37	B_u	1248	1216	43.97
38	B_u	1044	1018	2.91
39	B_u	837	816	5.14
40	B_u	673	656	11.55
41	B_u	371	362	10.38
42	B_u	96	94	4.69

Atom	x (Å)	y (Å)	z (Å)
S1	1.339	3.269	0.000
S2	-1.339	-3.269	0.000
C3	1.435	1.349	0.000
C4	-1.435	-1.349	0.000
C5	0.000	0.778	0.000
C6	0.000	-0.778	0.000
H7	2.712	3.500	0.000
H8	-2.712	-3.500	0.000
H9	-0.539	1.149	0.884
H10	-0.539	1.149	-0.884
H11	0.539	-1.149	0.884
H12	0.539	-1.149	-0.884
H13	-1.985	-1.037	-0.894
H14	-1.985	-1.037	0.894
H15	1.985	1.037	-0.894
H16	1.985	1.037	0.894

	S1	S2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
S1		7.0646	1.9222	5.3865	2.8275	4.2628	1.3925	7.8888	2.9671	2.9671	4.5754	4.5754	5.5129	5.5129	2.4890	2.4890
S2	7.0646		5.3865	1.9222	4.2628	2.8275	7.8888	1.3925	4.5754	4.5754	2.9671	2.9671	2.4890	2.4890	5.5129	5.5129
C3	1.9222	5.3865		3.9383	1.5439	2.5658	2.5022	6.3805	2.1720	2.1720	2.7967	2.7967	4.2648	4.2648	1.0953	1.0953
C4	5.3865	1.9222	3.9383		2.5658	1.5439	6.3805	2.5022	2.7967	2.7967	2.1720	2.1720	1.0953	1.0953	4.2648	4.2648
C5	2.8275	4.2628	1.5439	2.5658		1.5568	3.8426	5.0659	1.0997	1.0997	2.1877	2.1877	2.8351	2.8351	2.1926	2.1926
C6	4.2628	2.8275	2.5658	1.5439	1.5568		5.0659	3.8426	2.1877	2.1877	1.0997	1.0997	2.1926	2.1926	2.8351	2.8351
H7	1.3925	7.8888	2.5022	6.3805	3.8426	5.0659		8.8563	4.1089	4.1089	5.2075	5.2075	6.5921	6.5921	2.7193	2.7193
H8	7.8888	1.3925	6.3805	2.5022	5.0659	3.8426	8.8563		5.2075	5.2075	4.1089	4.1089	2.7193	2.7193	6.5921	6.5921
H9	2.9671	4.5754	2.1720	2.7967	1.0997	2.1877	4.1089	5.2075		1.7682	2.5379	3.0931	3.1675	2.6211	3.0898	2.5267
H10	2.9671	4.5754	2.1720	2.7967	1.0997	2.1877	4.1089	5.2075	1.7682		3.0931	2.5379	2.6211	3.1675	2.5267	3.0898
H11	4.5754	2.9671	2.7967	2.1720	2.1877	1.0997	5.2075	4.1089	2.5379	3.0931		1.7682	3.0898	2.5267	3.1675	2.6211
H12	4.5754	2.9671	2.7967	2.1720	2.1877	1.0997	5.2075	4.1089	3.0931	2.5379	1.7682		2.5267	3.0898	2.6211	3.1675
H13	5.5129	2.4890	4.2648	1.0953	2.8351	2.1926	6.5921	2.7193	3.1675	2.6211	3.0898	2.5267		1.7887	4.4796	4.8235
H14	5.5129	2.4890	4.2648	1.0953	2.8351	2.1926	6.5921	2.7193	2.6211	3.1675	2.5267	3.0898	1.7887		4.8235	4.4796
H15	2.4890	5.5129	1.0953	4.2648	2.1926	2.8351	2.7193	6.5921	3.0898	2.5267	3.1675	2.6211	4.4796	4.8235		1.7887
H16	2.4890	5.5129	1.0953	4.2648	2.1926	2.8351	2.7193	6.5921	2.5267	3.0898	2.6211	3.1675	4.8235	4.4796	1.7887

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	C5	108.833	S1	C3	H15	107.993
S1	C3	H16	107.993	S2	C4	C6	108.833
S2	C4	H13	107.993	S2	C4	H14	107.993
C3	S1	H7	96.730	C3	C5	C6	111.680
C3	C5	H9	109.337	C3	C5	H10	109.337
C4	S2	H8	96.730	C4	C6	C5	111.680
C4	C6	H11	109.337	C4	C6	H12	109.337
C5	C3	H15	111.218	C5	C3	H16	111.218
C5	C6	H11	109.679	C5	C6	H12	109.679
C6	C4	H13	111.218	C6	C4	H14	111.218
C6	C5	H9	109.679	C6	C5	H10	109.679
H9	C5	H10	107.015	H11	C6	H12	107.015
H13	C4	H14	109.475	H15	C3	H16	109.475

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

using model chemistry: B3LYP/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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	S	0.057
2	S	0.057
3	C	-0.564
4	C	-0.564
5	C	-0.194
6	C	-0.194
7	H	0.045
8	H	0.045
9	H	0.147
10	H	0.147
11	H	0.147
12	H	0.147
13	H	0.182
14	H	0.182
15	H	0.182
16	H	0.182

	x	y	z
x	12.042	2.523	0.000
y	2.523	16.805	0.000
z	0.000	0.000	8.835

<r²>	292.236
(<r²>)^1/2	17.095

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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