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	hartrees
Energy at 0K	-954.780387
Energy at 298.15K	-954.790773
Nuclear repulsion energy	330.222922

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2977	2965	0.00
2	A_g	2942	2931	0.00
3	A_g	2580	2570	0.00
4	A_g	1460	1454	0.00
5	A_g	1453	1447	0.00
6	A_g	1350	1345	0.00
7	A_g	1250	1245	0.00
8	A_g	1062	1058	0.00
9	A_g	1001	997	0.00
10	A_g	821	818	0.00
11	A_g	701	698	0.00
12	A_g	321	320	0.00
13	A_g	196	195	0.00
14	A_u	3030	3018	51.41
15	A_u	2986	2974	17.67
16	A_u	1289	1284	1.68
17	A_u	1081	1077	7.76
18	A_u	874	870	5.30
19	A_u	735	732	6.02
20	A_u	180	179	34.79
21	A_u	98	97	7.34
22	A_u	51	51	5.27
23	B_g	3026	3014	0.00
24	B_g	2966	2955	0.00
25	B_g	1302	1297	0.00
26	B_g	1225	1220	0.00
27	B_g	1016	1012	0.00
28	B_g	768	765	0.00
29	B_g	178	177	0.00
30	B_g	125	124	0.00
31	B_u	2979	2968	71.03
32	B_u	2950	2938	17.78
33	B_u	2580	2570	22.52
34	B_u	1478	1473	4.32
35	B_u	1449	1444	2.49
36	B_u	1314	1309	48.58
37	B_u	1209	1204	44.70
38	B_u	1005	1001	2.33
39	B_u	847	844	2.95
40	B_u	674	671	7.20
41	B_u	370	369	5.86
42	B_u	98	97	3.46

Atom	x (Å)	y (Å)	z (Å)
S1	1.484	3.162	0.000
S2	-1.484	-3.162	0.000
C3	1.484	1.288	0.000
C4	-1.484	-1.288	0.000
C5	0.034	0.773	0.000
C6	-0.034	-0.773	0.000
H7	2.835	3.313	0.000
H8	-2.835	-3.313	0.000
H9	-0.493	1.166	0.885
H10	-0.493	1.166	-0.885
H11	0.493	-1.166	0.885
H12	0.493	-1.166	-0.885
H13	-2.017	-0.939	-0.894
H14	-2.017	-0.939	0.894
H15	2.017	0.939	-0.894
H16	2.017	0.939	0.894

	S1	S2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
S1		6.9851	1.8732	5.3490	2.7940	4.2176	1.3597	7.7835	2.9452	2.9452	4.5268	4.5268	5.4653	5.4653	2.4544	2.4544
S2	6.9851		5.3490	1.8732	4.2176	2.7940	7.7835	1.3597	4.5268	4.5268	2.9452	2.9452	2.4544	2.4544	5.4653	5.4653
C3	1.8732	5.3490		3.9306	1.5390	2.5603	2.4345	6.3114	2.1694	2.1694	2.7908	2.7908	4.2448	4.2448	1.0977	1.0977
C4	5.3490	1.8732	3.9306		2.5603	1.5390	6.3114	2.4345	2.7908	2.7908	2.1694	2.1694	1.0977	1.0977	4.2448	4.2448
C5	2.7940	4.2176	1.5390	2.5603		1.5484	3.7815	4.9934	1.1019	1.1019	2.1805	2.1805	2.8173	2.8173	2.1818	2.1818
C6	4.2176	2.7940	2.5603	1.5390	1.5484		4.9934	3.7815	2.1805	2.1805	1.1019	1.1019	2.1818	2.1818	2.8173	2.8173
H7	1.3597	7.7835	2.4345	6.3114	3.7815	4.9934		8.7218	4.0585	4.0585	5.1316	5.1316	6.5136	6.5136	2.6659	2.6659
H8	7.7835	1.3597	6.3114	2.4345	4.9934	3.7815	8.7218		5.1316	5.1316	4.0585	4.0585	2.6659	2.6659	6.5136	6.5136
H9	2.9452	4.5268	2.1694	2.7908	1.1019	2.1805	4.0585	5.1316		1.7696	2.5315	3.0887	3.1488	2.5986	3.0847	2.5206
H10	2.9452	4.5268	2.1694	2.7908	1.1019	2.1805	4.0585	5.1316	1.7696		3.0887	2.5315	2.5986	3.1488	2.5206	3.0847
H11	4.5268	2.9452	2.7908	2.1694	2.1805	1.1019	5.1316	4.0585	2.5315	3.0887		1.7696	3.0847	2.5206	3.1488	2.5986
H12	4.5268	2.9452	2.7908	2.1694	2.1805	1.1019	5.1316	4.0585	3.0887	2.5315	1.7696		2.5206	3.0847	2.5986	3.1488
H13	5.4653	2.4544	4.2448	1.0977	2.8173	2.1818	6.5136	2.6659	3.1488	2.5986	3.0847	2.5206		1.7870	4.4501	4.7955
H14	5.4653	2.4544	4.2448	1.0977	2.8173	2.1818	6.5136	2.6659	2.5986	3.1488	2.5206	3.0847	1.7870		4.7955	4.4501
H15	2.4544	5.4653	1.0977	4.2448	2.1818	2.8173	2.6659	6.5136	3.0847	2.5206	3.1488	2.5986	4.4501	4.7955		1.7870
H16	2.4544	5.4653	1.0977	4.2448	2.1818	2.8173	2.6659	6.5136	2.5206	3.0847	2.5986	3.1488	4.7955	4.4501	1.7870

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	C5	109.542	S1	C3	H15	108.579
S1	C3	H16	108.579	S2	C4	C6	109.542
S2	C4	H13	108.579	S2	C4	H14	108.579
C3	S1	H7	96.413	C3	C5	C6	112.047
C3	C5	H9	109.349	C3	C5	H10	109.349
C4	S2	H8	96.413	C4	C6	C5	112.047
C4	C6	H11	109.349	C4	C6	H12	109.349
C5	C3	H15	110.562	C5	C3	H16	110.562
C5	C6	H11	109.565	C5	C6	H12	109.565
C6	C4	H13	110.562	C6	C4	H14	110.562
C6	C5	H9	109.565	C6	C5	H10	109.565
H9	C5	H10	106.825	H11	C6	H12	106.825
H13	C4	H14	108.967	H15	C3	H16	108.967

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

using model chemistry: BLYP/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	-0.048
2	S	-0.048
3	C	-0.352
4	C	-0.352
5	C	-0.213
6	C	-0.213
7	H	0.069
8	H	0.069
9	H	0.124
10	H	0.124
11	H	0.124
12	H	0.124
13	H	0.148
14	H	0.148
15	H	0.148
16	H	0.148

	x	y	z
x	12.569	2.803	0.000
y	2.803	16.829	0.000
z	0.000	0.000	8.829

<r²>	550.319
(<r²>)^1/2	23.459

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

using model chemistry: BLYP/6-311G**

States and conformations

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