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	hartrees
Energy at 0K	-954.211018
Energy at 298.15K	-954.221488
Nuclear repulsion energy	332.818679

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2996	2947	0.00
2	A_g	2969	2920	0.00
3	A_g	2616	2573	0.00
4	A_g	1471	1447	0.00
5	A_g	1469	1445	0.00
6	A_g	1366	1343	0.00
7	A_g	1254	1233	0.00
8	A_g	1090	1072	0.00
9	A_g	1043	1026	0.00
10	A_g	834	821	0.00
11	A_g	747	735	0.00
12	A_g	327	322	0.00
13	A_g	199	196	0.00
14	A_u	3056	3005	48.76
15	A_u	3022	2972	9.69
16	A_u	1293	1272	1.44
17	A_u	1088	1070	4.22
18	A_u	879	864	2.87
19	A_u	736	723	5.61
20	A_u	189	186	38.29
21	A_u	103	101	12.06
22	A_u	55	54	5.83
23	B_g	3051	3001	0.00
24	B_g	3003	2954	0.00
25	B_g	1307	1285	0.00
26	B_g	1231	1211	0.00
27	B_g	1025	1008	0.00
28	B_g	770	757	0.00
29	B_g	186	183	0.00
30	B_g	135	133	0.00
31	B_u	2999	2949	67.05
32	B_u	2977	2928	12.51
33	B_u	2616	2573	51.73
34	B_u	1488	1464	3.68
35	B_u	1465	1440	3.54
36	B_u	1321	1299	49.93
37	B_u	1208	1188	32.88
38	B_u	1039	1022	1.53
39	B_u	865	850	2.87
40	B_u	714	702	4.95
41	B_u	376	370	5.73
42	B_u	98	96	3.94

Atom	x (Å)	y (Å)	z (Å)
S1	1.483	3.119	0.000
S2	-1.483	-3.119	0.000
C3	1.483	1.272	0.000
C4	-1.483	-1.272	0.000
C5	0.036	0.768	0.000
C6	-0.036	-0.768	0.000
H7	2.834	3.275	0.000
H8	-2.834	-3.275	0.000
H9	-0.491	1.167	0.888
H10	-0.491	1.167	-0.888
H11	0.491	-1.167	0.888
H12	0.491	-1.167	-0.888
H13	-2.014	-0.906	-0.895
H14	-2.014	-0.906	0.895
H15	2.014	0.906	-0.895
H16	2.014	0.906	0.895

	S1	S2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
S1		6.9067	1.8471	5.2981	2.7604	4.1729	1.3602	7.7147	2.9145	2.9145	4.4873	4.4873	5.4065	5.4065	2.4455	2.4455
S2	6.9067		5.2981	1.8471	4.1729	2.7604	7.7147	1.3602	4.4873	4.4873	2.9145	2.9145	2.4455	2.4455	5.4065	5.4065
C3	1.8471	5.2981		3.9067	1.5318	2.5429	2.4166	6.2695	2.1666	2.1666	2.7779	2.7779	4.2159	4.2159	1.1035	1.1035
C4	5.2981	1.8471	3.9067		2.5429	1.5318	6.2695	2.4166	2.7779	2.7779	2.1666	2.1666	1.1035	1.1035	4.2159	4.2159
C5	2.7604	4.1729	1.5318	2.5429		1.5375	3.7569	4.9582	1.1065	1.1065	2.1764	2.1764	2.7942	2.7942	2.1759	2.1759
C6	4.1729	2.7604	2.5429	1.5318	1.5375		4.9582	3.7569	2.1764	2.1764	1.1065	1.1065	2.1759	2.1759	2.7942	2.7942
H7	1.3602	7.7147	2.4166	6.2695	3.7569	4.9582		8.6621	4.0359	4.0359	5.0997	5.0997	6.4645	6.4645	2.6619	2.6619
H8	7.7147	1.3602	6.2695	2.4166	4.9582	3.7569	8.6621		5.0997	5.0997	4.0359	4.0359	2.6619	2.6619	6.4645	6.4645
H9	2.9145	4.4873	2.1666	2.7779	1.1065	2.1764	4.0359	5.0997		1.7752	2.5313	3.0917	3.1296	2.5723	3.0859	2.5189
H10	2.9145	4.4873	2.1666	2.7779	1.1065	2.1764	4.0359	5.0997	1.7752		3.0917	2.5313	2.5723	3.1296	2.5189	3.0859
H11	4.4873	2.9145	2.7779	2.1666	2.1764	1.1065	5.0997	4.0359	2.5313	3.0917		1.7752	3.0859	2.5189	3.1296	2.5723
H12	4.4873	2.9145	2.7779	2.1666	2.1764	1.1065	5.0997	4.0359	3.0917	2.5313	1.7752		2.5189	3.0859	2.5723	3.1296
H13	5.4065	2.4455	4.2159	1.1035	2.7942	2.1759	6.4645	2.6619	3.1296	2.5723	3.0859	2.5189		1.7902	4.4176	4.7666
H14	5.4065	2.4455	4.2159	1.1035	2.7942	2.1759	6.4645	2.6619	2.5723	3.1296	2.5189	3.0859	1.7902		4.7666	4.4176
H15	2.4455	5.4065	1.1035	4.2159	2.1759	2.7942	2.6619	6.4645	3.0859	2.5189	3.1296	2.5723	4.4176	4.7666		1.7902
H16	2.4455	5.4065	1.1035	4.2159	2.1759	2.7942	2.6619	6.4645	2.5189	3.0859	2.5723	3.1296	4.7666	4.4176	1.7902

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	C5	109.202	S1	C3	H15	109.353
S1	C3	H16	109.353	S2	C4	C6	109.202
S2	C4	H13	109.353	S2	C4	H14	109.353
C3	S1	H7	96.603	C3	C5	C6	111.888
C3	C5	H9	109.345	C3	C5	H10	109.345
C4	S2	H8	96.603	C4	C6	C5	111.888
C4	C6	H11	109.345	C4	C6	H12	109.345
C5	C3	H15	110.249	C5	C3	H16	110.249
C5	C6	H11	109.726	C5	C6	H12	109.726
C6	C4	H13	110.249	C6	C4	H14	110.249
C6	C5	H9	109.726	C6	C5	H10	109.726
H9	C5	H10	106.669	H11	C6	H12	106.669
H13	C4	H14	108.416	H15	C3	H16	108.416

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

using model chemistry: PBEPBEultrafine/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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Number	Element	Mulliken
1	S	-0.090
2	S	-0.090
3	C	-0.441
4	C	-0.441
5	C	-0.297
6	C	-0.297
7	H	0.106
8	H	0.106
9	H	0.171
10	H	0.171
11	H	0.171
12	H	0.171
13	H	0.190
14	H	0.190
15	H	0.190
16	H	0.190

	x	y	z
x	11.334	2.574	0.000
y	2.574	14.676	0.000
z	0.000	0.000	8.387

<r²>	538.935
(<r²>)^1/2	23.215

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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