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	hartrees
Energy at 0K	-954.294557
Energy at 298.15K
HF Energy	-954.028694
Nuclear repulsion energy	334.584297

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3102	2943	0.00
2	A_g	3071	2913	0.00
3	A_g	2732	2592	0.00
4	A_g	1542	1463	0.00
5	A_g	1540	1461	0.00
6	A_g	1439	1365	0.00
7	A_g	1323	1255	0.00
8	A_g	1130	1072	0.00
9	A_g	1078	1022	0.00
10	A_g	875	830	0.00
11	A_g	780	740	0.00
12	A_g	340	323	0.00
13	A_g	209	198	0.00
14	A_u	3161	2999	47.43
15	A_u	3124	2964	14.16
16	A_u	1354	1285	1.44
17	A_u	1140	1081	3.71
18	A_u	922	874	2.20
19	A_u	761	722	3.94
20	A_u	188	178	34.88
21	A_u	102	96	14.45
22	A_u	56	53	7.04
23	B_g	3158	2996	0.00
24	B_g	3106	2947	0.00
25	B_g	1366	1296	0.00
26	B_g	1293	1226	0.00
27	B_g	1079	1024	0.00
28	B_g	803	762	0.00
29	B_g	183	174	0.00
30	B_g	137	130	0.00
31	B_u	3104	2945	62.67
32	B_u	3077	2920	16.28
33	B_u	2732	2592	48.49
34	B_u	1559	1479	3.21
35	B_u	1536	1458	4.70
36	B_u	1392	1321	50.82
37	B_u	1269	1204	32.87
38	B_u	1073	1018	1.12
39	B_u	908	861	4.28
40	B_u	743	705	4.44
41	B_u	395	375	5.49
42	B_u	102	97	3.89

Atom	x (Å)	y (Å)	z (Å)
S1	1.473	3.104	0.000
S2	-1.473	-3.104	0.000
C3	1.473	1.270	0.000
C4	-1.473	-1.270	0.000
C5	0.032	0.765	0.000
C6	-0.032	-0.765	0.000
H7	2.810	3.261	0.000
H8	-2.810	-3.261	0.000
H9	-0.490	1.157	0.881
H10	-0.490	1.157	-0.881
H11	0.490	-1.157	0.881
H12	0.490	-1.157	-0.881
H13	-1.997	-0.905	-0.887
H14	-1.997	-0.905	0.887
H15	1.997	0.905	-0.887
H16	1.997	0.905	0.887

	S1	S2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
S1		6.8724	1.8347	5.2739	2.7475	4.1521	1.3455	7.6719	2.9019	2.9019	4.4612	4.4612	5.3763	5.3763	2.4288	2.4288
S2	6.8724		5.2739	1.8347	4.1521	2.7475	7.6719	1.3455	4.4612	4.4612	2.9019	2.9019	2.4288	2.4288	5.3763	5.3763
C3	1.8347	5.2739		3.8898	1.5272	2.5311	2.3980	6.2344	2.1545	2.1545	2.7626	2.7626	4.1904	4.1904	1.0927	1.0927
C4	5.2739	1.8347	3.8898		2.5311	1.5272	6.2344	2.3980	2.7626	2.7626	2.1545	2.1545	1.0927	1.0927	4.1904	4.1904
C5	2.7475	4.1521	1.5272	2.5311		1.5321	3.7341	4.9278	1.0958	1.0958	2.1636	2.1636	2.7736	2.7736	2.1608	2.1608
C6	4.1521	2.7475	2.5311	1.5272	1.5321		4.9278	3.7341	2.1636	2.1636	1.0958	1.0958	2.1608	2.1608	2.7736	2.7736
H7	1.3455	7.6719	2.3980	6.2344	3.7341	4.9278		8.6084	4.0108	4.0108	5.0670	5.0670	6.4221	6.4221	2.6452	2.6452
H8	7.6719	1.3455	6.2344	2.3980	4.9278	3.7341	8.6084		5.0670	5.0670	4.0108	4.0108	2.6452	2.6452	6.4221	6.4221
H9	2.9019	4.4612	2.1545	2.7626	1.0958	2.1636	4.0108	5.0670		1.7613	2.5128	3.0686	3.1061	2.5542	3.0615	2.4997
H10	2.9019	4.4612	2.1545	2.7626	1.0958	2.1636	4.0108	5.0670	1.7613		3.0686	2.5128	2.5542	3.1061	2.4997	3.0615
H11	4.4612	2.9019	2.7626	2.1545	2.1636	1.0958	5.0670	4.0108	2.5128	3.0686		1.7613	3.0615	2.4997	3.1061	2.5542
H12	4.4612	2.9019	2.7626	2.1545	2.1636	1.0958	5.0670	4.0108	3.0686	2.5128	1.7613		2.4997	3.0615	2.5542	3.1061
H13	5.3763	2.4288	4.1904	1.0927	2.7736	2.1608	6.4221	2.6452	3.1061	2.5542	3.0615	2.4997		1.7737	4.3852	4.7304
H14	5.3763	2.4288	4.1904	1.0927	2.7736	2.1608	6.4221	2.6452	2.5542	3.1061	2.4997	3.0615	1.7737		4.7304	4.3852
H15	2.4288	5.3763	1.0927	4.1904	2.1608	2.7736	2.6452	6.4221	3.0615	2.4997	3.1061	2.5542	4.3852	4.7304		1.7737
H16	2.4288	5.3763	1.0927	4.1904	2.1608	2.7736	2.6452	6.4221	2.4997	3.0615	2.5542	3.1061	4.7304	4.3852	1.7737

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	C5	109.276	S1	C3	H15	109.503
S1	C3	H16	109.503	S2	C4	C6	109.276
S2	C4	H13	109.503	S2	C4	H14	109.503
C3	S1	H7	96.672	C3	C5	C6	111.652
C3	C5	H9	109.339	C3	C5	H10	109.339
C4	S2	H8	96.672	C4	C6	C5	111.652
C4	C6	H11	109.339	C4	C6	H12	109.339
C5	C3	H15	110.019	C5	C3	H16	110.019
C5	C6	H11	109.718	C5	C6	H12	109.718
C6	C4	H13	110.019	C6	C4	H14	110.019
C6	C5	H9	109.718	C6	C5	H10	109.718
H9	C5	H10	106.961	H11	C6	H12	106.961
H13	C4	H14	108.505	H15	C3	H16	108.505

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

using model chemistry: B2PLYP=FULLultrafine/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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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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All results from a given calculation for C4H10S2 (1,4-Butanedithiol)

using model chemistry: B2PLYP=FULLultrafine/6-31G*

States and conformations

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