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	hartrees
Energy at 0K	-949.881318
Energy at 298.15K	-949.891591
Nuclear repulsion energy	325.492865

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3016	3000	0.00
2	A_g	2976	2960	0.00
3	A_g	2373	2360	0.00
4	A_g	1514	1506	0.00
5	A_g	1499	1491	0.00
6	A_g	1361	1354	0.00
7	A_g	1254	1247	0.00
8	A_g	1050	1044	0.00
9	A_g	985	980	0.00
10	A_g	798	793	0.00
11	A_g	668	664	0.00
12	A_g	320	318	0.00
13	A_g	194	193	0.00
14	A_u	3082	3065	40.84
15	A_u	3028	3011	13.51
16	A_u	1326	1318	1.39
17	A_u	1106	1100	1.54
18	A_u	873	868	2.39
19	A_u	747	743	7.65
20	A_u	160	159	39.76
21	A_u	101	101	18.82
22	A_u	49	49	5.67
23	B_g	3078	3061	0.00
24	B_g	3005	2989	0.00
25	B_g	1342	1335	0.00
26	B_g	1252	1245	0.00
27	B_g	1013	1007	0.00
28	B_g	774	770	0.00
29	B_g	157	156	0.00
30	B_g	128	127	0.00
31	B_u	3018	3002	43.39
32	B_u	2985	2968	12.73
33	B_u	2373	2360	93.91
34	B_u	1530	1521	6.50
35	B_u	1496	1487	4.26
36	B_u	1332	1324	42.73
37	B_u	1226	1219	45.87
38	B_u	993	987	7.41
39	B_u	823	818	5.52
40	B_u	642	638	9.66
41	B_u	366	364	13.03
42	B_u	96	96	4.56

Atom	x (Å)	y (Å)	z (Å)
S1	1.347	3.277	0.000
S2	-1.347	-3.277	0.000
C3	1.443	1.334	0.000
C4	-1.443	-1.334	0.000
C5	0.000	0.781	0.000
C6	0.000	-0.781	0.000
H7	2.720	3.488	0.000
H8	-2.720	-3.488	0.000
H9	-0.533	1.151	0.893
H10	-0.533	1.151	-0.893
H11	0.533	-1.151	0.893
H12	0.533	-1.151	-0.893
H13	-1.988	-1.026	-0.902
H14	-1.988	-1.026	0.902
H15	1.988	1.026	-0.902
H16	1.988	1.026	0.902

	S1	S2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
S1		7.0865	1.9453	5.3896	2.8364	4.2761	1.3889	7.8937	2.9760	2.9760	4.5895	4.5895	5.5184	5.5184	2.5088	2.5088
S2	7.0865		5.3896	1.9453	4.2761	2.8364	7.8937	1.3889	4.5895	4.5895	2.9760	2.9760	2.5088	2.5088	5.5184	5.5184
C3	1.9453	5.3896		3.9300	1.5450	2.5604	2.5041	6.3703	2.1761	2.1761	2.7924	2.7924	4.2607	4.2607	1.0988	1.0988
C4	5.3896	1.9453	3.9300		2.5604	1.5450	6.3703	2.5041	2.7924	2.7924	2.1761	2.1761	1.0988	1.0988	4.2607	4.2607
C5	2.8364	4.2761	1.5450	2.5604		1.5623	3.8374	5.0620	1.1036	1.1036	2.1939	2.1939	2.8340	2.8340	2.1970	2.1970
C6	4.2761	2.8364	2.5604	1.5450	1.5623		5.0620	3.8374	2.1939	2.1939	1.1036	1.1036	2.1970	2.1970	2.8340	2.8340
H7	1.3889	7.8937	2.5041	6.3703	3.8374	5.0620		8.8464	4.1044	4.1044	5.2052	5.2052	6.5844	6.5844	2.7227	2.7227
H8	7.8937	1.3889	6.3703	2.5041	5.0620	3.8374	8.8464		5.2052	5.2052	4.1044	4.1044	2.7227	2.7227	6.5844	6.5844
H9	2.9760	4.5895	2.1761	2.7924	1.1036	2.1939	4.1044	5.2052		1.7855	2.5364	3.1018	3.1741	2.6177	3.0979	2.5247
H10	2.9760	4.5895	2.1761	2.7924	1.1036	2.1939	4.1044	5.2052	1.7855		3.1018	2.5364	2.6177	3.1741	2.5247	3.0979
H11	4.5895	2.9760	2.7924	2.1761	2.1939	1.1036	5.2052	4.1044	2.5364	3.1018		1.7855	3.0979	2.5247	3.1741	2.6177
H12	4.5895	2.9760	2.7924	2.1761	2.1939	1.1036	5.2052	4.1044	3.1018	2.5364	1.7855		2.5247	3.0979	2.6177	3.1741
H13	5.5184	2.5088	4.2607	1.0988	2.8340	2.1970	6.5844	2.7227	3.1741	2.6177	3.0979	2.5247		1.8050	4.4742	4.8246
H14	5.5184	2.5088	4.2607	1.0988	2.8340	2.1970	6.5844	2.7227	2.6177	3.1741	2.5247	3.0979	1.8050		4.8246	4.4742
H15	2.5088	5.5184	1.0988	4.2607	2.1970	2.8340	2.7227	6.5844	3.0979	2.5247	3.1741	2.6177	4.4742	4.8246		1.8050
H16	2.5088	5.5184	1.0988	4.2607	2.1970	2.8340	2.7227	6.5844	2.5247	3.0979	2.6177	3.1741	4.8246	4.4742	1.8050

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	C5	108.165	S1	C3	H15	107.745
S1	C3	H16	107.745	S2	C4	C6	108.165
S2	C4	H13	107.745	S2	C4	H14	107.745
C3	S1	H7	95.924	C3	C5	C6	110.971
C3	C5	H9	109.360	C3	C5	H10	109.360
C4	S2	H8	95.924	C4	C6	C5	110.971
C4	C6	H11	109.360	C4	C6	H12	109.360
C5	C3	H15	111.289	C5	C3	H16	111.289
C5	C6	H11	109.557	C5	C6	H12	109.557
C6	C4	H13	111.289	C6	C4	H14	111.289
C6	C5	H9	109.557	C6	C5	H10	109.557
H9	C5	H10	107.982	H11	C6	H12	107.982
H13	C4	H14	110.447	H15	C3	H16	110.447

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

using model chemistry: BLYP/3-21G

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	-0.008
2	S	-0.008
3	C	-0.546
4	C	-0.546
5	C	-0.342
6	C	-0.342
7	H	0.068
8	H	0.068
9	H	0.198
10	H	0.198
11	H	0.198
12	H	0.198
13	H	0.216
14	H	0.216
15	H	0.216
16	H	0.216

<r²>	562.912
(<r²>)^1/2	23.726

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

using model chemistry: BLYP/3-21G

States and conformations

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