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	hartrees
Energy at 0K	-954.869054
Energy at 298.15K	-954.879754
Nuclear repulsion energy	335.756348

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3079	2939	0.00
2	A_g	3050	2911	0.00
3	A_g	2675	2553	0.00
4	A_g	1509	1440	0.00
5	A_g	1506	1438	0.00
6	A_g	1420	1356	0.00
7	A_g	1302	1243	0.00
8	A_g	1129	1077	0.00
9	A_g	1079	1030	0.00
10	A_g	871	832	0.00
11	A_g	780	744	0.00
12	A_g	338	323	0.00
13	A_g	207	198	0.00
14	A_u	3140	2996	52.86
15	A_u	3100	2959	13.68
16	A_u	1344	1282	2.05
17	A_u	1131	1080	9.02
18	A_u	909	867	5.57
19	A_u	752	718	7.00
20	A_u	196	187	44.51
21	A_u	101	97	10.48
22	A_u	55	52	6.38
23	B_g	3135	2992	0.00
24	B_g	3081	2940	0.00
25	B_g	1358	1297	0.00
26	B_g	1275	1217	0.00
27	B_g	1062	1014	0.00
28	B_g	791	755	0.00
29	B_g	194	185	0.00
30	B_g	135	129	0.00
31	B_u	3082	2941	76.88
32	B_u	3056	2917	16.02
33	B_u	2674	2552	26.77
34	B_u	1526	1457	7.87
35	B_u	1502	1433	3.48
36	B_u	1371	1309	56.74
37	B_u	1254	1197	32.13
38	B_u	1075	1026	0.42
39	B_u	905	863	4.16
40	B_u	743	709	4.41
41	B_u	392	374	4.71
42	B_u	102	97	3.93

Atom	x (Å)	y (Å)	z (Å)
S1	1.323	3.159	0.000
S2	-1.323	-3.159	0.000
C3	1.409	1.332	0.000
C4	-1.409	-1.332	0.000
C5	0.000	0.763	0.000
C6	0.000	-0.763	0.000
H7	2.652	3.380	0.000
H8	-2.652	-3.380	0.000
H9	-0.541	1.133	0.877
H10	-0.541	1.133	-0.877
H11	0.541	-1.133	0.877
H12	0.541	-1.133	-0.877
H13	-1.953	-0.999	-0.886
H14	-1.953	-0.999	0.886
H15	1.953	0.999	-0.886
H16	1.953	0.999	0.886

	S1	S2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
S1		6.8489	1.8288	5.2564	2.7367	4.1387	1.3479	7.6522	2.8886	2.8886	4.4500	4.4500	5.3661	5.3661	2.4181	2.4181
S2	6.8489		5.2564	1.8288	4.1387	2.7367	7.6522	1.3479	4.4500	4.4500	2.8886	2.8886	2.4181	2.4181	5.3661	5.3661
C3	1.8288	5.2564		3.8783	1.5199	2.5248	2.3958	6.2210	2.1474	2.1474	2.7572	2.7572	4.1855	4.1855	1.0912	1.0912
C4	5.2564	1.8288	3.8783		2.5248	1.5199	6.2210	2.3958	2.7572	2.7572	2.1474	2.1474	1.0912	1.0912	4.1855	4.1855
C5	2.7367	4.1387	1.5199	2.5248		1.5258	3.7262	4.9193	1.0951	1.0951	2.1581	2.1581	2.7749	2.7749	2.1570	2.1570
C6	4.1387	2.7367	2.5248	1.5199	1.5258		4.9193	3.7262	2.1581	2.1581	1.0951	1.0951	2.1570	2.1570	2.7749	2.7749
H7	1.3479	7.6522	2.3958	6.2210	3.7262	4.9193		8.5930	4.0015	4.0015	5.0597	5.0597	6.4158	6.4158	2.6355	2.6355
H8	7.6522	1.3479	6.2210	2.3958	4.9193	3.7262	8.5930		5.0597	5.0597	4.0015	4.0015	2.6355	2.6355	6.4158	6.4158
H9	2.8886	4.4500	2.1474	2.7572	1.0951	2.1581	4.0015	5.0597		1.7549	2.5112	3.0636	3.1061	2.5571	3.0566	2.4967
H10	2.8886	4.4500	2.1474	2.7572	1.0951	2.1581	4.0015	5.0597	1.7549		3.0636	2.5112	2.5571	3.1061	2.4967	3.0566
H11	4.4500	2.8886	2.7572	2.1474	2.1581	1.0951	5.0597	4.0015	2.5112	3.0636		1.7549	3.0566	2.4967	3.1061	2.5571
H12	4.4500	2.8886	2.7572	2.1474	2.1581	1.0951	5.0597	4.0015	3.0636	2.5112	1.7549		2.4967	3.0566	2.5571	3.1061
H13	5.3661	2.4181	4.1855	1.0912	2.7749	2.1570	6.4158	2.6355	3.1061	2.5571	3.0566	2.4967		1.7716	4.3862	4.7305
H14	5.3661	2.4181	4.1855	1.0912	2.7749	2.1570	6.4158	2.6355	2.5571	3.1061	2.4967	3.0566	1.7716		4.7305	4.3862
H15	2.4181	5.3661	1.0912	4.1855	2.1570	2.7749	2.6355	6.4158	3.0566	2.4967	3.1061	2.5571	4.3862	4.7305		1.7716
H16	2.4181	5.3661	1.0912	4.1855	2.1570	2.7749	2.6355	6.4158	2.4967	3.0566	2.5571	3.1061	4.7305	4.3862	1.7716

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	C5	109.272	S1	C3	H15	109.190
S1	C3	H16	109.190	S2	C4	C6	109.272
S2	C4	H13	109.190	S2	C4	H14	109.190
C3	S1	H7	96.740	C3	C5	C6	111.988
C3	C5	H9	109.333	C3	C5	H10	109.333
C4	S2	H8	96.740	C4	C6	C5	111.988
C4	C6	H11	109.333	C4	C6	H12	109.333
C5	C3	H15	110.317	C5	C3	H16	110.317
C5	C6	H11	109.768	C5	C6	H12	109.768
C6	C4	H13	110.317	C6	C4	H14	110.317
C6	C5	H9	109.768	C6	C5	H10	109.768
H9	C5	H10	106.496	H11	C6	H12	106.496
H13	C4	H14	108.531	H15	C3	H16	108.531

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

using model chemistry: mPW1PW91/6-311G*

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	-0.111
2	S	-0.111
3	C	-0.591
4	C	-0.591
5	C	-0.455
6	C	-0.455
7	H	0.157
8	H	0.157
9	H	0.241
10	H	0.241
11	H	0.241
12	H	0.241
13	H	0.258
14	H	0.258
15	H	0.258
16	H	0.258

<r²>	531.200
(<r²>)^1/2	23.048

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

using model chemistry: mPW1PW91/6-311G*

States and conformations

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