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	hartrees
Energy at 0K	-178.610307
Energy at 298.15K	-178.620684
Nuclear repulsion energy	195.842060

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3087	2968	0.00
2	A_g	3043	2925	0.00
3	A_g	2502	2405	0.00
4	A_g	1520	1461	0.00
5	A_g	1503	1445	0.00
6	A_g	1404	1349	0.00
7	A_g	1305	1254	0.00
8	A_g	1112	1068	0.00
9	A_g	1066	1024	0.00
10	A_g	829	797	0.00
11	A_g	715	687	0.00
12	A_g	329	316	0.00
13	A_g	201	193	0.00
14	A_u	3164	3041	83.48
15	A_u	3110	2989	29.06
16	A_u	1327	1276	2.20
17	A_u	1118	1075	1.88
18	A_u	907	872	2.99
19	A_u	770	740	13.73
20	A_u	158	152	44.22
21	A_u	87	83	17.22
22	A_u	49	47	8.60
23	B_g	3159	3037	0.00
24	B_g	3086	2967	0.00
25	B_g	1339	1287	0.00
26	B_g	1270	1220	0.00
27	B_g	1054	1013	0.00
28	B_g	800	769	0.00
29	B_g	153	147	0.00
30	B_g	124	119	0.00
31	B_u	3089	2969	73.78
32	B_u	3050	2932	29.40
33	B_u	2502	2405	86.50
34	B_u	1533	1474	11.02
35	B_u	1501	1443	4.64
36	B_u	1366	1313	51.80
37	B_u	1272	1222	23.95
38	B_u	1063	1021	2.96
39	B_u	858	825	5.10
40	B_u	680	654	7.95
41	B_u	379	364	10.64
42	B_u	99	95	4.38

Atom	x (Å)	y (Å)	z (Å)
S1	1.339	3.248	0.000
S2	-1.339	-3.248	0.000
C3	1.429	1.339	0.000
C4	-1.429	-1.339	0.000
C5	0.000	0.774	0.000
C6	0.000	-0.774	0.000
H7	2.699	3.482	0.000
H8	-2.699	-3.482	0.000
H9	-0.539	1.144	0.884
H10	-0.539	1.144	-0.884
H11	0.539	-1.144	0.884
H12	0.539	-1.144	-0.884
H13	-1.977	-1.023	-0.893
H14	-1.977	-1.023	0.893
H15	1.977	1.023	-0.893
H16	1.977	1.023	0.893

	S1	S2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
S1		7.0268	1.9110	5.3579	2.8134	4.2392	1.3796	7.8489	2.9562	2.9562	4.5507	4.5507	5.4806	5.4806	2.4809	2.4809
S2	7.0268		5.3579	1.9110	4.2392	2.8134	7.8489	1.3796	4.5507	4.5507	2.9562	2.9562	2.4809	2.4809	5.4806	5.4806
C3	1.9110	5.3579		3.9168	1.5367	2.5509	2.4911	6.3471	2.1662	2.1662	2.7817	2.7817	4.2399	4.2399	1.0945	1.0945
C4	5.3579	1.9110	3.9168		2.5509	1.5367	6.3471	2.4911	2.7817	2.7817	2.1662	2.1662	1.0945	1.0945	4.2399	4.2399
C5	2.8134	4.2392	1.5367	2.5509		1.5480	3.8235	5.0398	1.0995	1.0995	2.1793	2.1793	2.8168	2.8168	2.1835	2.1835
C6	4.2392	2.8134	2.5509	1.5367	1.5480		5.0398	3.8235	2.1793	2.1793	1.0995	1.0995	2.1835	2.1835	2.8168	2.8168
H7	1.3796	7.8489	2.4911	6.3471	3.8235	5.0398		8.8115	4.0909	4.0909	5.1813	5.1813	6.5542	6.5542	2.7143	2.7143
H8	7.8489	1.3796	6.3471	2.4911	5.0398	3.8235	8.8115		5.1813	5.1813	4.0909	4.0909	2.7143	2.7143	6.5542	6.5542
H9	2.9562	4.5507	2.1662	2.7817	1.0995	2.1793	4.0909	5.1813		1.7684	2.5284	3.0855	3.1497	2.6003	3.0826	2.5187
H10	2.9562	4.5507	2.1662	2.7817	1.0995	2.1793	4.0909	5.1813	1.7684		3.0855	2.5284	2.6003	3.1497	2.5187	3.0826
H11	4.5507	2.9562	2.7817	2.1662	2.1793	1.0995	5.1813	4.0909	2.5284	3.0855		1.7684	3.0826	2.5187	3.1497	2.6003
H12	4.5507	2.9562	2.7817	2.1662	2.1793	1.0995	5.1813	4.0909	3.0855	2.5284	1.7684		2.5187	3.0826	2.6003	3.1497
H13	5.4806	2.4809	4.2399	1.0945	2.8168	2.1835	6.5542	2.7143	3.1497	2.6003	3.0826	2.5187		1.7863	4.4517	4.7967
H14	5.4806	2.4809	4.2399	1.0945	2.8168	2.1835	6.5542	2.7143	2.6003	3.1497	2.5187	3.0826	1.7863		4.7967	4.4517
H15	2.4809	5.4806	1.0945	4.2399	2.1835	2.8168	2.7143	6.5542	3.0826	2.5187	3.1497	2.6003	4.4517	4.7967		1.7863
H16	2.4809	5.4806	1.0945	4.2399	2.1835	2.8168	2.7143	6.5542	2.5187	3.0826	2.6003	3.1497	4.7967	4.4517	1.7863

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	C5	108.896	S1	C3	H15	108.181
S1	C3	H16	108.181	S2	C4	C6	108.896
S2	C4	H13	108.181	S2	C4	H14	108.181
C3	S1	H7	97.089	C3	C5	C6	111.580
C3	C5	H9	109.399	C3	C5	H10	109.399
C4	S2	H8	97.089	C4	C6	C5	111.580
C4	C6	H11	109.399	C4	C6	H12	109.399
C5	C3	H15	111.054	C5	C3	H16	111.054
C5	C6	H11	109.644	C5	C6	H12	109.644
C6	C4	H13	111.054	C6	C4	H14	111.054
C6	C5	H9	109.644	C6	C5	H10	109.644
H9	C5	H10	107.066	H11	C6	H12	107.066
H13	C4	H14	109.384	H15	C3	H16	109.384

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

using model chemistry: B3LYP/LANL2DZ

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	-0.047
2	S	-0.047
3	C	-0.643
4	C	-0.643
5	C	-0.265
6	C	-0.265
7	H	0.078
8	H	0.078
9	H	0.197
10	H	0.197
11	H	0.197
12	H	0.197
13	H	0.241
14	H	0.241
15	H	0.241
16	H	0.241

	x	y	z
x	10.833	2.303	0.000
y	2.303	15.357	0.000
z	0.000	0.000	6.236

<r²>	306.891
(<r²>)^1/2	17.518

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

using model chemistry: B3LYP/LANL2DZ

States and conformations

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